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| SMILES: | O1CCCC1CN(C(=O)c1nccnc1)CCC(=O)NC(C)c1ccccc1 |
| InChI: | InChI=1/C21H26N4O3/c1-16(17-6-3-2-4-7-17)24-20(26)9-12-25(15-18-8-5-13-28-18)21(27)19-14-22-10-11-23-19/h2-4,6-7,10-11,14,16,18H,5,8-9,12-13,15H2,1H3,(H,24,26)/t16-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=115.215 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.464 g/mol | logS: -1.90628 | SlogP: 2.4608 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.068952 | Sterimol/B1: 2.15304 | Sterimol/B2: 5.70364 | Sterimol/B3: 5.99719 | |||
| Sterimol/B4: 6.25671 | Sterimol/L: 17.9858 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.451 | Positive charged surface: 490.455 | Negative charged surface: 182.996 | Volume: 377.125 | |||
| Hydrophobic surface: 572.35 | Hydrophilic surface: 101.101 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.