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| SMILES: | O=C(N\C(=C\c1n(ccc1)C)\C(=O)NCCCn1ccnc1)c1ccccc1 |
| InChI: | InChI=1/C21H23N5O2/c1-25-12-5-9-18(25)15-19(24-20(27)17-7-3-2-4-8-17)21(28)23-10-6-13-26-14-11-22-16-26/h2-5,7-9,11-12,14-16H,6,10,13H2,1H3,(H,23,28)(H,24,27)/b19-15+ |
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Potential Energy Epot(MMFF94)=108.804 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.448 g/mol | logS: -3.02734 | SlogP: 2.8246 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0666933 | Sterimol/B1: 2.48089 | Sterimol/B2: 2.86519 | Sterimol/B3: 4.66568 | |||
| Sterimol/B4: 12.1384 | Sterimol/L: 16.9833 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.256 | Positive charged surface: 451.355 | Negative charged surface: 226.901 | Volume: 369.625 | |||
| Hydrophobic surface: 559.598 | Hydrophilic surface: 118.658 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.