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| SMILES: | O1C(NC(=O)C2C=C3C([NH+](C2)C)Cc2c4c3cccc4[nH]c2)(C(C)C)C(=O) N2C(CC(C)C)C(=O)N3C(CCC3)C12O |
| InChI: | InChI=1/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/p+1/t20-,24+,25-,26+,31-,32+/m0/s1 |
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Potential Energy Epot(MMFF94)=110.097 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 576.718 g/mol | logS: -5.68038 | SlogP: 1.01317 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147316 | Sterimol/B1: 3.37534 | Sterimol/B2: 3.60936 | Sterimol/B3: 7.42044 | |||
| Sterimol/B4: 8.29955 | Sterimol/L: 19.2828 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 858.415 | Positive charged surface: 602.111 | Negative charged surface: 252.022 | Volume: 557.125 | |||
| Hydrophobic surface: 610.127 | Hydrophilic surface: 248.288 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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