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| SMILES: | O(C)c1cc(NC(=O)c2cc(ncc2)N2CCC(CC2)C(=O)NC2CCCC2)ccc1 |
| InChI: | InChI=1/C24H30N4O3/c1-31-21-8-4-7-20(16-21)27-24(30)18-9-12-25-22(15-18)28-13-10-17(11-14-28)23(29)26-19-5-2-3-6-19/h4,7-9,12,15-17,19H,2-3,5-6,10-11,13-14H2,1H3,(H,26,29)(H,27,30) |
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Potential Energy Epot(MMFF94)=114.41 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.529 g/mol | logS: -3.82313 | SlogP: 3.6177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.017172 | Sterimol/B1: 2.52292 | Sterimol/B2: 3.2842 | Sterimol/B3: 3.4193 | |||
| Sterimol/B4: 10.2411 | Sterimol/L: 21.9093 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.506 | Positive charged surface: 557.006 | Negative charged surface: 190.5 | Volume: 412.625 | |||
| Hydrophobic surface: 646.379 | Hydrophilic surface: 101.127 | |||||
| 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: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.