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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.3328 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: 0.041125 | Sterimol/B1: 2.48526 | Sterimol/B2: 3.12893 | Sterimol/B3: 4.54784 | |||
| Sterimol/B4: 11.388 | Sterimol/L: 21.5421 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 774.468 | Positive charged surface: 564.493 | Negative charged surface: 207.479 | Volume: 443.75 | |||
| Hydrophobic surface: 621.146 | Hydrophilic surface: 153.322 | |||||
| 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.