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| SMILES: | O(Cc1ccccc1)c1ccc(Nc2ncc(cc2)C(=O)NC2CCCCC2)cc1 |
| InChI: | InChI=1/C25H27N3O2/c29-25(28-21-9-5-2-6-10-21)20-11-16-24(26-17-20)27-22-12-14-23(15-13-22)30-18-19-7-3-1-4-8-19/h1,3-4,7-8,11-17,21H,2,5-6,9-10,18H2,(H,26,27)(H,28,29) |
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Potential Energy Epot(MMFF94)=96.0762 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.51 g/mol | logS: -5.49387 | SlogP: 5.7331 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0260947 | Sterimol/B1: 2.35054 | Sterimol/B2: 3.30128 | Sterimol/B3: 3.74691 | |||
| Sterimol/B4: 9.26955 | Sterimol/L: 21.7519 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.041 | Positive charged surface: 487.033 | Negative charged surface: 253.009 | Volume: 404.25 | |||
| Hydrophobic surface: 665.852 | Hydrophilic surface: 74.189 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.