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| SMILES: | O=C(N1CCCCC1)c1cc(NC(=O)CC)ccc1N1CCC(CC1)Cc1ccccc1 |
| InChI: | InChI=1/C27H35N3O2/c1-2-26(31)28-23-11-12-25(24(20-23)27(32)30-15-7-4-8-16-30)29-17-13-22(14-18-29)19-21-9-5-3-6-10-21/h3,5-6,9-12,20,22H,2,4,7-8,13-19H2,1H3,(H,28,31) |
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Potential Energy Epot(MMFF94)=146.775 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.596 g/mol | logS: -5.28933 | SlogP: 5.12027 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120925 | Sterimol/B1: 2.36865 | Sterimol/B2: 3.19317 | Sterimol/B3: 6.09525 | |||
| Sterimol/B4: 11.2177 | Sterimol/L: 18.6943 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.046 | Positive charged surface: 541.004 | Negative charged surface: 211.041 | Volume: 444.5 | |||
| Hydrophobic surface: 657.977 | Hydrophilic surface: 94.069 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.