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| SMILES: | O(C(C)C)CCCNC(=O)C(NC(=O)C1CCC(CC1)C)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C25H37N3O3/c1-17(2)31-14-6-13-26-25(30)23(28-24(29)19-11-9-18(3)10-12-19)15-20-16-27-22-8-5-4-7-21(20)22/h4-5,7-8,16-19,23,27H,6,9-15H2,1-3H3,(H,26,30)(H,28,29)/t18-,19+,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.4168 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.589 g/mol | logS: -5.42352 | SlogP: 3.95277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0677914 | Sterimol/B1: 2.49783 | Sterimol/B2: 2.63453 | Sterimol/B3: 5.70893 | |||
| Sterimol/B4: 9.53807 | Sterimol/L: 19.6374 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.876 | Positive charged surface: 553.358 | Negative charged surface: 191.702 | Volume: 440.625 | |||
| Hydrophobic surface: 589.101 | Hydrophilic surface: 158.775 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.