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| SMILES: | O=C(NCc1cccnc1)c1cc(NC(=O)C2CCCC2)ccc1N1CCCC1 |
| InChI: | InChI=1/C23H28N4O2/c28-22(18-7-1-2-8-18)26-19-9-10-21(27-12-3-4-13-27)20(14-19)23(29)25-16-17-6-5-11-24-15-17/h5-6,9-11,14-15,18H,1-4,7-8,12-13,16H2,(H,25,29)(H,26,28) |
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Potential Energy Epot(MMFF94)=151.218 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.503 g/mol | logS: -4.06195 | SlogP: 4.0069 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0704757 | Sterimol/B1: 2.40362 | Sterimol/B2: 3.10419 | Sterimol/B3: 4.77482 | |||
| Sterimol/B4: 12.8731 | Sterimol/L: 15.5034 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.011 | Positive charged surface: 534.007 | Negative charged surface: 171.004 | Volume: 393.25 | |||
| Hydrophobic surface: 605.775 | Hydrophilic surface: 99.236 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.