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| SMILES: | O1CC[NH+](CC1)CCNC(=O)C(C)C1CCc2c(C1O)c(C)c(OCc1cccnc1)cc2C |
| InChI: | InChI=1/C27H37N3O4/c1-18-15-24(34-17-21-5-4-8-28-16-21)20(3)25-22(18)6-7-23(26(25)31)19(2)27(32)29-9-10-30-11-13-33-14-12-30/h4-5,8,15-16,19,23,26,31H,6-7,9-14,17H2,1-3H3,(H,29,32)/p+1/t19-,23-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=110.483 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.618 g/mol | logS: -3.54709 | SlogP: 1.90251 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0420798 | Sterimol/B1: 2.94928 | Sterimol/B2: 3.59425 | Sterimol/B3: 3.83001 | |||
| Sterimol/B4: 11.7384 | Sterimol/L: 19.4987 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 800.629 | Positive charged surface: 618.519 | Negative charged surface: 182.11 | Volume: 478 | |||
| Hydrophobic surface: 672.82 | Hydrophilic surface: 127.809 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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