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| SMILES: | O1CCCC1CN(CC(=O)Nc1noc(c1)C)C(=O)Nc1cc(ccc1)CC |
| InChI: | InChI=1/C20H26N4O4/c1-3-15-6-4-7-16(11-15)21-20(26)24(12-17-8-5-9-27-17)13-19(25)22-18-10-14(2)28-23-18/h4,6-7,10-11,17H,3,5,8-9,12-13H2,1-2H3,(H,21,26)(H,22,23,25)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=78.7019 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.452 g/mol | logS: -4.27379 | SlogP: 3.19699 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.144433 | Sterimol/B1: 2.07183 | Sterimol/B2: 2.6469 | Sterimol/B3: 6.11389 | |||
| Sterimol/B4: 11.7883 | Sterimol/L: 16.1379 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.722 | Positive charged surface: 459.29 | Negative charged surface: 229.432 | Volume: 373 | |||
| Hydrophobic surface: 557.661 | Hydrophilic surface: 131.061 | |||||
| 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.