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| SMILES: | O(C)c1ccc(cc1)CC(=O)Nc1cc(C(=O)NCc2cccnc2)c(N2CCC(CC2)Cc2ccc cc2)cc1 |
| InChI: | InChI=1/C34H36N4O3/c1-41-30-12-9-26(10-13-30)21-33(39)37-29-11-14-32(31(22-29)34(40)36-24-28-8-5-17-35-23-28)38-18-15-27(16-19-38)20-25-6-3-2-4-7-25/h2-14,17,22-23,27H,15-16,18-21,24H2,1H3,(H,36,40)(H,37,39) |
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Potential Energy Epot(MMFF94)=196.777 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 548.687 g/mol | logS: -6.82155 | SlogP: 5.92684 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0575819 | Sterimol/B1: 2.48861 | Sterimol/B2: 4.74509 | Sterimol/B3: 6.15533 | |||
| Sterimol/B4: 8.03515 | Sterimol/L: 24.0013 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 919.898 | Positive charged surface: 659.849 | Negative charged surface: 260.048 | Volume: 547.125 | |||
| Hydrophobic surface: 820.451 | Hydrophilic surface: 99.447 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.