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| SMILES: | n1cc(ccc1-c1ccc(cc1)C1CC(C)C(CC1)CCC)C1CCC(CC1)CCCC |
| InChI: | InChI=1/C31H45N/c1-4-6-8-24-9-11-27(12-10-24)30-19-20-31(32-22-30)28-16-14-26(15-17-28)29-18-13-25(7-5-2)23(3)21-29/h14-17,19-20,22-25,27,29H,4-13,18,21H2,1-3H3/t23-,24-,25-,27+,29-/m1/s1 |
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Potential Energy Epot(MMFF94)=101.875 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.708 g/mol | logS: -12.2262 | SlogP: 9.5325 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.030824 | Sterimol/B1: 2.45352 | Sterimol/B2: 3.61859 | Sterimol/B3: 4.83431 | |||
| Sterimol/B4: 8.49045 | Sterimol/L: 24.7093 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 819.21 | Positive charged surface: 602.671 | Negative charged surface: 210.589 | Volume: 488.25 | |||
| Hydrophobic surface: 740.21 | Hydrophilic surface: 79 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | 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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Ions/Tautomers related molecules: no related molecules available.