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| SMILES: | NCC1(C2CC=C3C(CCC(=C3)C(C)C)C2(CCC1)C)C |
| InChI: | InChI=1/C20H33N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18H,5-6,8-11,13,21H2,1-4H3/t17-,18+,19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=93.8684 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 287.491 g/mol | logS: -5.57802 | SlogP: 5.0803 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123331 | Sterimol/B1: 2.56129 | Sterimol/B2: 4.19901 | Sterimol/B3: 4.94942 | |||
| Sterimol/B4: 5.38583 | Sterimol/L: 15.4333 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 525.492 | Positive charged surface: 395.193 | Negative charged surface: 130.299 | Volume: 322.75 | |||
| Hydrophobic surface: 391.635 | Hydrophilic surface: 133.857 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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