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| SMILES: | O1CCCC1CN(CC(=O)Nc1noc(c1)C)C(=O)Nc1ccccc1C |
| InChI: | InChI=1/C19H24N4O4/c1-13-6-3-4-8-16(13)20-19(25)23(11-15-7-5-9-26-15)12-18(24)21-17-10-14(2)27-22-17/h3-4,6,8,10,15H,5,7,9,11-12H2,1-2H3,(H,20,25)(H,21,22,24)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.3783 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.425 g/mol | logS: -3.44512 | SlogP: 2.94304 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.161675 | Sterimol/B1: 2.17009 | Sterimol/B2: 4.3847 | Sterimol/B3: 6.53344 | |||
| Sterimol/B4: 9.09226 | Sterimol/L: 15.4383 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.113 | Positive charged surface: 424.797 | Negative charged surface: 233.315 | Volume: 351.625 | |||
| Hydrophobic surface: 553.06 | Hydrophilic surface: 105.053 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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.