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| SMILES: | O=C(Nc1ncccc1)CCCC(=O)NCCC=1CCCCC=1 |
| InChI: | InChI=1/C18H25N3O2/c22-17(20-14-12-15-7-2-1-3-8-15)10-6-11-18(23)21-16-9-4-5-13-19-16/h4-5,7,9,13H,1-3,6,8,10-12,14H2,(H,20,22)(H,19,21,23) |
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Potential Energy Epot(MMFF94)=35.395 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.417 g/mol | logS: -2.74562 | SlogP: 3.1971 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0221024 | Sterimol/B1: 3.26687 | Sterimol/B2: 3.62496 | Sterimol/B3: 3.83713 | |||
| Sterimol/B4: 4.36665 | Sterimol/L: 21.8804 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.588 | Positive charged surface: 469.543 | Negative charged surface: 161.045 | Volume: 326.625 | |||
| Hydrophobic surface: 513.996 | Hydrophilic surface: 116.592 | |||||
| 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.