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| SMILES: | O=C(N(CC)CC)c1cc(NC(=O)C(CC)c2ccccc2)ccc1N1CCCCC1 |
| InChI: | InChI=1/C26H35N3O2/c1-4-22(20-13-9-7-10-14-20)25(30)27-21-15-16-24(29-17-11-8-12-18-29)23(19-21)26(31)28(5-2)6-3/h7,9-10,13-16,19,22H,4-6,8,11-12,17-18H2,1-3H3,(H,27,30)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=158.089 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.585 g/mol | logS: -5.50945 | SlogP: 5.2912 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11298 | Sterimol/B1: 2.52703 | Sterimol/B2: 5.35546 | Sterimol/B3: 6.6003 | |||
| Sterimol/B4: 7.08998 | Sterimol/L: 17.0234 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.264 | Positive charged surface: 518.379 | Negative charged surface: 222.885 | Volume: 443 | |||
| Hydrophobic surface: 622.1 | Hydrophilic surface: 119.164 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.