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| SMILES: | O=C(NCC(=O)NC(C)c1ccccc1)C12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C21H28N2O2/c1-14(18-5-3-2-4-6-18)23-19(24)13-22-20(25)21-10-15-7-16(11-21)9-17(8-15)12-21/h2-6,14-17H,7-13H2,1H3,(H,22,25)(H,23,24)/t14-,15-,16+,17-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=66.8543 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.467 g/mol | logS: -5.42866 | SlogP: 3.2919 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0629106 | Sterimol/B1: 2.2743 | Sterimol/B2: 2.30792 | Sterimol/B3: 5.58965 | |||
| Sterimol/B4: 5.73231 | Sterimol/L: 18.4737 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.167 | Positive charged surface: 428.455 | Negative charged surface: 191.712 | Volume: 344.625 | |||
| Hydrophobic surface: 530.157 | Hydrophilic surface: 90.01 | |||||
| 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.