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| SMILES: | O(C)c1cc2N(C3C4(C5[NH+](CC4)CC=CC5(CC)C(O)C3(O)C(=O)N)c2cc1C 1(CC2CC(O)(C[NH+](C2)CCc2c1[nH]c1c2cccc1)CC)C(OC)=O)C |
| InChI: | InChI=1/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/p+2/t25-,34+,35+,36-,39-,40+,41-,42-,43-/m0/s1 |
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Potential Energy Epot(MMFF94)=312.09 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 755.957 g/mol | logS: -6.08578 | SlogP: -0.10183 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147955 | Sterimol/B1: 2.53644 | Sterimol/B2: 3.93778 | Sterimol/B3: 8.47056 | |||
| Sterimol/B4: 10.927 | Sterimol/L: 18.3168 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 981.755 | Positive charged surface: 763.488 | Negative charged surface: 216.894 | Volume: 730.75 | |||
| Hydrophobic surface: 727.032 | Hydrophilic surface: 254.723 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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