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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+/m1/s1 |
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Potential Energy Epot(MMFF94)=13.4778 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: 0.0592948 | Sterimol/B1: 3.0097 | Sterimol/B2: 3.67046 | Sterimol/B3: 4.43991 | |||
| Sterimol/B4: 5.0069 | Sterimol/L: 17.752 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.59 | Positive charged surface: 365.599 | Negative charged surface: 220.991 | Volume: 314.25 | |||
| Hydrophobic surface: 434.255 | Hydrophilic surface: 152.335 | |||||
| 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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