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| SMILES: | O1CCCC1CN(C(=O)CCC(=O)Nc1ncccc1)CC(=O)NCCC(C)C |
| InChI: | InChI=1/C21H32N4O4/c1-16(2)10-12-23-20(27)15-25(14-17-6-5-13-29-17)21(28)9-8-19(26)24-18-7-3-4-11-22-18/h3-4,7,11,16-17H,5-6,8-10,12-15H2,1-2H3,(H,23,27)(H,22,24,26)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.5766 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.511 g/mol | logS: -2.89752 | SlogP: 1.9702 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0375321 | Sterimol/B1: 2.94397 | Sterimol/B2: 3.03924 | Sterimol/B3: 4.01788 | |||
| Sterimol/B4: 10.2999 | Sterimol/L: 21.8146 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.201 | Positive charged surface: 572.478 | Negative charged surface: 187.723 | Volume: 404.25 | |||
| Hydrophobic surface: 586.381 | Hydrophilic surface: 173.82 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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.