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| SMILES: | O=C(NC(C(=O)NCc1ccccc1)C)C12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C21H28N2O2/c1-14(19(24)22-13-15-5-3-2-4-6-15)23-20(25)21-10-16-7-17(11-21)9-18(8-16)12-21/h2-6,14,16-18H,7-13H2,1H3,(H,22,24)(H,23,25)/t14-,16-,17+,18-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.6893 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.467 g/mol | logS: -5.42866 | SlogP: 3.2903 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0621716 | Sterimol/B1: 2.0487 | Sterimol/B2: 3.53889 | Sterimol/B3: 4.3291 | |||
| Sterimol/B4: 6.21666 | Sterimol/L: 18.7805 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.469 | Positive charged surface: 426.685 | Negative charged surface: 187.784 | Volume: 346.125 | |||
| Hydrophobic surface: 528.527 | Hydrophilic surface: 85.942 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.