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| SMILES: | O=C([O-])c1cc2nc(n(c2cc1)C1CC1)C(NC(=O)NCCC)Cc1ccccc1 |
| InChI: | InChI=1/C23H26N4O3/c1-2-12-24-23(30)26-19(13-15-6-4-3-5-7-15)21-25-18-14-16(22(28)29)8-11-20(18)27(21)17-9-10-17/h3-8,11,14,17,19H,2,9-10,12-13H2,1H3,(H,28,29)(H2,24,26,30)/p-1/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=29.6653 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.478 g/mol | logS: -4.65834 | SlogP: 2.91867 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.154123 | Sterimol/B1: 2.42437 | Sterimol/B2: 3.7572 | Sterimol/B3: 5.24793 | |||
| Sterimol/B4: 9.92535 | Sterimol/L: 17.8118 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.913 | Positive charged surface: 429.466 | Negative charged surface: 275.448 | Volume: 400.5 | |||
| Hydrophobic surface: 506.685 | Hydrophilic surface: 198.228 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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