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| SMILES: | O=C(NCc1cccnc1)c1cc(NC(=O)CCCCC)ccc1N1CCCC1 |
| InChI: | InChI=1/C23H30N4O2/c1-2-3-4-9-22(28)26-19-10-11-21(27-13-5-6-14-27)20(15-19)23(29)25-17-18-8-7-12-24-16-18/h7-8,10-12,15-16H,2-6,9,13-14,17H2,1H3,(H,25,29)(H,26,28) |
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Potential Energy Epot(MMFF94)=137.237 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.519 g/mol | logS: -4.47744 | SlogP: 4.397 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0492984 | Sterimol/B1: 3.30993 | Sterimol/B2: 3.81937 | Sterimol/B3: 4.00358 | |||
| Sterimol/B4: 9.31693 | Sterimol/L: 19.0742 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.745 | Positive charged surface: 567.85 | Negative charged surface: 170.895 | Volume: 403.375 | |||
| Hydrophobic surface: 610.579 | Hydrophilic surface: 128.166 | |||||
| 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.