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| SMILES: | N1C(CC(=CC1CC(C)=C)C(N)(CC=C)CC=C)CC(C)=C |
| InChI: | InChI=1/C20H32N2/c1-7-9-20(21,10-8-2)17-13-18(11-15(3)4)22-19(14-17)12-16(5)6/h7-8,13,18-19,22H,1-3,5,9-12,14,21H2,4,6H3/t18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=113.506 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.49 g/mol | logS: -3.02221 | SlogP: 4.4254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.177451 | Sterimol/B1: 2.30263 | Sterimol/B2: 3.26092 | Sterimol/B3: 6.23178 | |||
| Sterimol/B4: 7.51669 | Sterimol/L: 14.0355 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.04 | Positive charged surface: 375.584 | Negative charged surface: 194.456 | Volume: 344.5 | |||
| Hydrophobic surface: 397.636 | Hydrophilic surface: 172.404 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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