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| SMILES: | O(CCCc1ccccc1)c1cc(C)c(NC=2NC(=O)NC(=O)C=2)cc1 |
| InChI: | InChI=1/C20H21N3O3/c1-14-12-16(26-11-5-8-15-6-3-2-4-7-15)9-10-17(14)21-18-13-19(24)23-20(25)22-18/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H3,21,22,23,24,25) |
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Potential Energy Epot(MMFF94)=39.1568 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.406 g/mol | logS: -4.6006 | SlogP: 3.09929 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0411658 | Sterimol/B1: 2.32402 | Sterimol/B2: 3.35529 | Sterimol/B3: 3.97515 | |||
| Sterimol/B4: 8.43204 | Sterimol/L: 19.8885 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.502 | Positive charged surface: 380.984 | Negative charged surface: 254.518 | Volume: 336.375 | |||
| Hydrophobic surface: 464.881 | Hydrophilic surface: 170.621 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.