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| SMILES: | OC12NN(C(C1CN(C2=O)C1CCCCC1)c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C23H27N3O2/c27-22-23(28)20(16-25(22)18-12-6-2-7-13-18)21(17-10-4-1-5-11-17)26(24-23)19-14-8-3-9-15-19/h1,3-5,8-11,14-15,18,20-21,24,28H,2,6-7,12-13,16H2/t20-,21+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=195.925 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.488 g/mol | logS: -4.30569 | SlogP: 3.3277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.099995 | Sterimol/B1: 2.54858 | Sterimol/B2: 3.55355 | Sterimol/B3: 3.90648 | |||
| Sterimol/B4: 10.3268 | Sterimol/L: 16.6152 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.541 | Positive charged surface: 422.852 | Negative charged surface: 204.69 | Volume: 372.5 | |||
| Hydrophobic surface: 565.669 | Hydrophilic surface: 61.872 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.