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| SMILES: | O=C1N(C)C(C(c2c1cccc2)C(=O)NCCCN(CC)c1ccccc1)c1c2c(n(c1)C)cc cc2 |
| InChI: | InChI=1/C31H34N4O2/c1-4-35(22-13-6-5-7-14-22)20-12-19-32-30(36)28-24-16-8-9-17-25(24)31(37)34(3)29(28)26-21-33(2)27-18-11-10-15-23(26)27/h5-11,13-18,21,28-29H,4,12,19-20H2,1-3H3,(H,32,36)/t28-,29+/m0/s1 |
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Potential Energy Epot(MMFF94)=111.075 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 494.639 g/mol | logS: -5.85856 | SlogP: 5.5763 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0953768 | Sterimol/B1: 3.26808 | Sterimol/B2: 5.07999 | Sterimol/B3: 5.26803 | |||
| Sterimol/B4: 8.92295 | Sterimol/L: 19.7175 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 829.877 | Positive charged surface: 553.733 | Negative charged surface: 272.39 | Volume: 501.875 | |||
| Hydrophobic surface: 740.633 | Hydrophilic surface: 89.244 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.