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| SMILES: | O=C1N(CC(=O)Nc2cc(ccc2)CC)C(=O)NC12CCCc1c2cccc1 |
| InChI: | InChI=1/C22H23N3O3/c1-2-15-7-5-10-17(13-15)23-19(26)14-25-20(27)22(24-21(25)28)12-6-9-16-8-3-4-11-18(16)22/h3-5,7-8,10-11,13H,2,6,9,12,14H2,1H3,(H,23,26)(H,24,28)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.692 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.444 g/mol | logS: -5.68882 | SlogP: 3.28254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0767442 | Sterimol/B1: 3.16752 | Sterimol/B2: 4.23809 | Sterimol/B3: 5.30982 | |||
| Sterimol/B4: 6.20918 | Sterimol/L: 18.0527 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.034 | Positive charged surface: 403.939 | Negative charged surface: 229.095 | Volume: 362.125 | |||
| Hydrophobic surface: 491.085 | Hydrophilic surface: 141.949 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.