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| SMILES: | O=C(NCC(C)C)c1cc(NC(=O)Nc2cc(ccc2)C)ccc1N1CCCC1 |
| InChI: | InChI=1/C23H30N4O2/c1-16(2)15-24-22(28)20-14-19(9-10-21(20)27-11-4-5-12-27)26-23(29)25-18-8-6-7-17(3)13-18/h6-10,13-14,16H,4-5,11-12,15H2,1-3H3,(H,24,28)(H2,25,26,29) |
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Potential Energy Epot(MMFF94)=144.366 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.519 g/mol | logS: -5.08264 | SlogP: 4.62502 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0460187 | Sterimol/B1: 3.27552 | Sterimol/B2: 3.47329 | Sterimol/B3: 6.57661 | |||
| Sterimol/B4: 6.79941 | Sterimol/L: 17.728 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.445 | Positive charged surface: 490.818 | Negative charged surface: 200.627 | Volume: 403 | |||
| Hydrophobic surface: 557.814 | Hydrophilic surface: 133.631 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.