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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)C(=O)N |
| InChI: | InChI=1/C20H22N4O3/c21-16(10-13-11-23-17-4-2-1-3-15(13)17)20(27)24-18(19(22)26)9-12-5-7-14(25)8-6-12/h1-8,11,16,18,23,25H,9-10,21H2,(H2,22,26)(H,24,27)/p+1/t16-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=60.5096 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.429 g/mol | logS: -3.29533 | SlogP: 0.23924 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.159818 | Sterimol/B1: 2.51673 | Sterimol/B2: 5.96187 | Sterimol/B3: 6.13369 | |||
| Sterimol/B4: 6.35271 | Sterimol/L: 15.4261 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.092 | Positive charged surface: 395.269 | Negative charged surface: 223.502 | Volume: 357.625 | |||
| Hydrophobic surface: 361.291 | Hydrophilic surface: 259.801 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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