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| SMILES: | O=C(NCc1cccnc1)C1(NC(=O)Nc2ccccc2)CCCCC1 |
| InChI: | InChI=1/C20H24N4O2/c25-18(22-15-16-8-7-13-21-14-16)20(11-5-2-6-12-20)24-19(26)23-17-9-3-1-4-10-17/h1,3-4,7-10,13-14H,2,5-6,11-12,15H2,(H,22,25)(H2,23,24,26) |
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Potential Energy Epot(MMFF94)=66.1463 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.438 g/mol | logS: -3.58166 | SlogP: 3.4888 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.165316 | Sterimol/B1: 2.23263 | Sterimol/B2: 3.64858 | Sterimol/B3: 4.16382 | |||
| Sterimol/B4: 11.1658 | Sterimol/L: 13.8775 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.056 | Positive charged surface: 423.32 | Negative charged surface: 193.736 | Volume: 347.75 | |||
| Hydrophobic surface: 538.592 | Hydrophilic surface: 78.464 | |||||
| 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.