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| SMILES: | O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1)NCCCn1ccnc1)C |
| InChI: | InChI=1/C19H21N7O2/c1-24-16-15(17(27)23-19(24)28)26(12-14-6-3-2-4-7-14)18(22-16)21-8-5-10-25-11-9-20-13-25/h2-4,6-7,9,11,13H,5,8,10,12H2,1H3,(H,21,22)(H,23,27,28) |
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Potential Energy Epot(MMFF94)=-2.30916 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.424 g/mol | logS: -3.45476 | SlogP: 2.4625 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0724091 | Sterimol/B1: 2.29847 | Sterimol/B2: 2.55928 | Sterimol/B3: 4.92806 | |||
| Sterimol/B4: 10.77 | Sterimol/L: 16.8627 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.944 | Positive charged surface: 469.048 | Negative charged surface: 179.896 | Volume: 357.25 | |||
| Hydrophobic surface: 465.716 | Hydrophilic surface: 183.228 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.