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| SMILES: | OC1CC2CCC3C(CCC4(C3Cc3c4nc4c(c3)cccc4)C)C2(CC1)C |
| InChI: | InChI=1/C26H33NO/c1-25-11-9-19(28)15-18(25)7-8-20-21(25)10-12-26(2)22(20)14-17-13-16-5-3-4-6-23(16)27-24(17)26/h3-6,13,18-22,28H,7-12,14-15H2,1-2H3/t18-,19-,20+,21-,22-,25-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=161.966 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.556 g/mol | logS: -6.85551 | SlogP: 5.65207 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0528266 | Sterimol/B1: 1.97659 | Sterimol/B2: 3.65524 | Sterimol/B3: 4.80291 | |||
| Sterimol/B4: 5.18865 | Sterimol/L: 19.1836 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.688 | Positive charged surface: 419.243 | Negative charged surface: 177.773 | Volume: 381.25 | |||
| Hydrophobic surface: 512.44 | Hydrophilic surface: 89.248 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.