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| SMILES: | O(CCN(C(=O)Nc1ccccc1)C1CCCCC1)C1CC2CCC1(C)C2(C)C |
| InChI: | InChI=1/C25H38N2O2/c1-24(2)19-14-15-25(24,3)22(18-19)29-17-16-27(21-12-8-5-9-13-21)23(28)26-20-10-6-4-7-11-20/h4,6-7,10-11,19,21-22H,5,8-9,12-18H2,1-3H3,(H,26,28)/t19-,22+,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=123.222 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.591 g/mol | logS: -5.73906 | SlogP: 6.0846 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.169209 | Sterimol/B1: 3.55513 | Sterimol/B2: 4.80721 | Sterimol/B3: 4.95771 | |||
| Sterimol/B4: 8.35653 | Sterimol/L: 15.2795 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.088 | Positive charged surface: 485.112 | Negative charged surface: 179.976 | Volume: 423.875 | |||
| Hydrophobic surface: 601.546 | Hydrophilic surface: 63.542 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.