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| SMILES: | OC(=O)C(\N=C\1/NCCCCC/1)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C17H21N3O2/c21-17(22)15(20-16-8-2-1-5-9-18-16)10-12-11-19-14-7-4-3-6-13(12)14/h3-4,6-7,11,15,19H,1-2,5,8-10H2,(H,18,20)(H,21,22)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.371 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.374 g/mol | logS: -2.60906 | SlogP: 2.72567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.29816 | Sterimol/B1: 2.45662 | Sterimol/B2: 3.21648 | Sterimol/B3: 5.78735 | |||
| Sterimol/B4: 8.64519 | Sterimol/L: 11.644 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 523.586 | Positive charged surface: 357.58 | Negative charged surface: 163.209 | Volume: 296.25 | |||
| Hydrophobic surface: 377.017 | Hydrophilic surface: 146.569 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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
