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| SMILES: | O=C1N(CC(=O)Nc2c(cccc2C)CC)C(=O)NC1Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C23H24N4O3/c1-3-15-8-6-7-14(2)21(15)26-20(28)13-27-22(29)19(25-23(27)30)11-16-12-24-18-10-5-4-9-17(16)18/h4-10,12,19,24H,3,11,13H2,1-2H3,(H,25,30)(H,26,28)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=72.3541 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.47 g/mol | logS: -4.98635 | SlogP: 3.14026 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0793312 | Sterimol/B1: 2.24395 | Sterimol/B2: 3.33668 | Sterimol/B3: 4.98974 | |||
| Sterimol/B4: 7.61278 | Sterimol/L: 18.3422 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.126 | Positive charged surface: 406.733 | Negative charged surface: 263.307 | Volume: 389 | |||
| Hydrophobic surface: 496.491 | Hydrophilic surface: 178.635 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.