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| SMILES: | O=C1NC(=O)N(C2CCCCC2)C(NC(=O)CNCc2ccccc2)=C1 |
| InChI: | InChI=1/C19H24N4O3/c24-17-11-16(23(19(26)22-17)15-9-5-2-6-10-15)21-18(25)13-20-12-14-7-3-1-4-8-14/h1,3-4,7-8,11,15,20H,2,5-6,9-10,12-13H2,(H,21,25)(H,22,24,26) |
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Potential Energy Epot(MMFF94)=50.8898 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.426 g/mol | logS: -3.84037 | SlogP: 1.8847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0859096 | Sterimol/B1: 2.12545 | Sterimol/B2: 4.88289 | Sterimol/B3: 5.10442 | |||
| Sterimol/B4: 7.19163 | Sterimol/L: 15.9152 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.811 | Positive charged surface: 408.5 | Negative charged surface: 211.311 | Volume: 343.875 | |||
| Hydrophobic surface: 452.58 | Hydrophilic surface: 167.231 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.