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| SMILES: | O=C([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)/p-1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=43.9438 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 298.366 g/mol | logS: -2.86951 | SlogP: 1.39097 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.134721 | Sterimol/B1: 2.7628 | Sterimol/B2: 2.8367 | Sterimol/B3: 4.66143 | |||
| Sterimol/B4: 7.92385 | Sterimol/L: 13.3234 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 535.436 | Positive charged surface: 354.8 | Negative charged surface: 176.062 | Volume: 294.625 | |||
| Hydrophobic surface: 402.878 | Hydrophilic surface: 132.558 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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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