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| SMILES: | [nH]1c2C3N(CCc2c2c1cccc2)C(N1C3CCCC1)c1ccc(N(CC)CC)cc1 |
| InChI: | InChI=1/C27H34N4/c1-3-29(4-2)20-14-12-19(13-15-20)27-30-17-8-7-11-24(30)26-25-22(16-18-31(26)27)21-9-5-6-10-23(21)28-25/h5-6,9-10,12-15,24,26-28H,3-4,7-8,11,16-18H2,1-2H3/t24-,26-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=169.252 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.597 g/mol | logS: -4.91436 | SlogP: 5.67117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113253 | Sterimol/B1: 3.99189 | Sterimol/B2: 5.12744 | Sterimol/B3: 5.19445 | |||
| Sterimol/B4: 6.15577 | Sterimol/L: 18.9677 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.034 | Positive charged surface: 505.568 | Negative charged surface: 186.485 | Volume: 428.875 | |||
| Hydrophobic surface: 617.104 | Hydrophilic surface: 80.93 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 0 | ||||
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