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| SMILES: | O=C(NCCc1nc2n(c1)C=CC(=C2)C)C1CC=CCC1C(=O)[O-] |
| InChI: | InChI=1/C18H21N3O3/c1-12-7-9-21-11-13(20-16(21)10-12)6-8-19-17(22)14-4-2-3-5-15(14)18(23)24/h2-3,7,9-11,14-15H,4-6,8H2,1H3,(H,19,22)(H,23,24)/p-1/t14-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=12.4034 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.376 g/mol | logS: -1.49439 | SlogP: 0.76167 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0544176 | Sterimol/B1: 2.84654 | Sterimol/B2: 3.69482 | Sterimol/B3: 4.36302 | |||
| Sterimol/B4: 6.23713 | Sterimol/L: 17.0312 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.611 | Positive charged surface: 357.945 | Negative charged surface: 220.666 | Volume: 315.125 | |||
| Hydrophobic surface: 425.115 | Hydrophilic surface: 153.496 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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