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| SMILES: | OC1CC2CCC3C4C\C(=C/c5cnn(C)c5C)\C(=O)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C25H36N2O2/c1-15-17(14-26-27(15)4)11-16-12-22-20-6-5-18-13-19(28)7-9-24(18,2)21(20)8-10-25(22,3)23(16)29/h11,14,18-22,28H,5-10,12-13H2,1-4H3/b16-11+/t18-,19+,20-,21-,22+,24-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=148.142 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.575 g/mol | logS: -5.27159 | SlogP: 5.05372 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0630962 | Sterimol/B1: 3.42558 | Sterimol/B2: 3.92056 | Sterimol/B3: 4.55125 | |||
| Sterimol/B4: 5.51846 | Sterimol/L: 17.6266 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 629.471 | Positive charged surface: 458.059 | Negative charged surface: 171.412 | Volume: 402 | |||
| Hydrophobic surface: 506.85 | Hydrophilic surface: 122.621 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.