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| SMILES: | O=C(Nc1ccc(cc1)C=1NCCCN=1)c1ccc(nc1)C(=O)Nc1ccc(cc1)C=1NCCCN =1 |
| InChI: | InChI=1/C27H27N7O2/c35-26(33-21-8-3-18(4-9-21)24-28-13-1-14-29-24)20-7-12-23(32-17-20)27(36)34-22-10-5-19(6-11-22)25-30-15-2-16-31-25/h3-12,17H,1-2,13-16H2,(H,28,29)(H,30,31)(H,33,35)(H,34,36) |
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Potential Energy Epot(MMFF94)=120.982 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 481.56 g/mol | logS: -5.40266 | SlogP: 3.066 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0059339 | Sterimol/B1: 2.8277 | Sterimol/B2: 3.32259 | Sterimol/B3: 3.47297 | |||
| Sterimol/B4: 5.08972 | Sterimol/L: 28.8283 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 826.319 | Positive charged surface: 593.45 | Negative charged surface: 232.87 | Volume: 459.375 | |||
| Hydrophobic surface: 648.386 | Hydrophilic surface: 177.933 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.