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| SMILES: | O=C([O-])c1cc2nc(n(c2cc1)CC1CC1)CNC(=O)NCCC |
| InChI: | InChI=1/C17H22N4O3/c1-2-7-18-17(24)19-9-15-20-13-8-12(16(22)23)5-6-14(13)21(15)10-11-3-4-11/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,22,23)(H2,18,19,24)/p-1 |
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Potential Energy Epot(MMFF94)=5.88117 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.38 g/mol | logS: -2.9053 | SlogP: 1.5518 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0808322 | Sterimol/B1: 2.47977 | Sterimol/B2: 4.62353 | Sterimol/B3: 4.85503 | |||
| Sterimol/B4: 5.02188 | Sterimol/L: 17.978 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 584.502 | Positive charged surface: 364.188 | Negative charged surface: 220.314 | Volume: 320.75 | |||
| Hydrophobic surface: 350.93 | Hydrophilic surface: 233.572 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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