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| SMILES: | O1CCCC1CNC(=O)CN(C(=O)CCC(=O)Nc1ncccc1)c1ccc(cc1)C |
| InChI: | InChI=1/C23H28N4O4/c1-17-7-9-18(10-8-17)27(16-22(29)25-15-19-5-4-14-31-19)23(30)12-11-21(28)26-20-6-2-3-13-24-20/h2-3,6-10,13,19H,4-5,11-12,14-16H2,1H3,(H,25,29)(H,24,26,28)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=97.9571 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.501 g/mol | logS: -3.63588 | SlogP: 2.43712 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0500586 | Sterimol/B1: 2.26981 | Sterimol/B2: 2.99192 | Sterimol/B3: 4.7864 | |||
| Sterimol/B4: 11.504 | Sterimol/L: 21.549 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.036 | Positive charged surface: 546.326 | Negative charged surface: 214.71 | Volume: 413.375 | |||
| Hydrophobic surface: 627.85 | Hydrophilic surface: 133.186 | |||||
| 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.