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| SMILES: | Fc1ccc(cc1)C(N(C(=O)c1[nH]c(cc1)-c1ccccc1)CCC[NH+](CC)CC)C(= O)NC1CCCCC1 |
| InChI: | InChI=1/C32H41FN4O2/c1-3-36(4-2)22-11-23-37(32(39)29-21-20-28(35-29)24-12-7-5-8-13-24)30(25-16-18-26(33)19-17-25)31(38)34-27-14-9-6-10-15-27/h5,7-8,12-13,16-21,27,30,35H,3-4,6,9-11,14-15,22-23H2,1-2H3,(H,34,38)/p+1/t30-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.9694 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 533.712 g/mol | logS: -6.85262 | SlogP: 4.8635 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.326725 | Sterimol/B1: 4.40363 | Sterimol/B2: 4.75289 | Sterimol/B3: 7.25544 | |||
| Sterimol/B4: 10.0658 | Sterimol/L: 19.055 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 866.737 | Positive charged surface: 561.622 | Negative charged surface: 305.115 | Volume: 550.875 | |||
| Hydrophobic surface: 759.062 | Hydrophilic surface: 107.675 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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