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| SMILES: | O=C(Nc1ccccc1)C1C(C(C(=O)Nc2ccccc2)C(N=C1C)=C)c1ccc(NC(=O)C) cc1 |
| InChI: | InChI=1/C29H28N4O3/c1-18-25(28(35)32-22-10-6-4-7-11-22)27(21-14-16-24(17-15-21)31-20(3)34)26(19(2)30-18)29(36)33-23-12-8-5-9-13-23/h4-17,25-27H,1H2,2-3H3,(H,31,34)(H,32,35)(H,33,36)/t25-,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=244.458 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.568 g/mol | logS: -6.15384 | SlogP: 5.2266 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.385101 | Sterimol/B1: 2.097 | Sterimol/B2: 2.36831 | Sterimol/B3: 7.08849 | |||
| Sterimol/B4: 10.2708 | Sterimol/L: 14.8463 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.473 | Positive charged surface: 411.038 | Negative charged surface: 277.436 | Volume: 456.625 | |||
| Hydrophobic surface: 571.382 | Hydrophilic surface: 117.091 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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