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| SMILES: | O=C1N2C(=Nc3c1cc(NC(=O)C(=O)NCc1ncccc1)cc3)CCCCC2 |
| InChI: | InChI=1/C21H21N5O3/c27-19(23-13-15-6-3-4-10-22-15)20(28)24-14-8-9-17-16(12-14)21(29)26-11-5-1-2-7-18(26)25-17/h3-4,6,8-10,12H,1-2,5,7,11,13H2,(H,23,27)(H,24,28) |
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Potential Energy Epot(MMFF94)=85.574 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 391.431 g/mol | logS: -3.75887 | SlogP: 2.6627 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0307798 | Sterimol/B1: 2.38683 | Sterimol/B2: 2.96081 | Sterimol/B3: 4.56065 | |||
| Sterimol/B4: 8.10033 | Sterimol/L: 19.6608 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.735 | Positive charged surface: 446.259 | Negative charged surface: 222.476 | Volume: 362.75 | |||
| Hydrophobic surface: 506.346 | Hydrophilic surface: 162.389 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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.