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| SMILES: | O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C1CCC(CC1)C |
| InChI: | InChI=1/C19H24N2O3/c1-12-6-8-13(9-7-12)18(22)21-17(19(23)24)10-14-11-20-16-5-3-2-4-15(14)16/h2-5,11-13,17,20H,6-10H2,1H3,(H,21,22)(H,23,24)/p-1/t12-,13-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.6252 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.404 g/mol | logS: -4.50841 | SlogP: 1.77137 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.212085 | Sterimol/B1: 3.68709 | Sterimol/B2: 4.49452 | Sterimol/B3: 5.84194 | |||
| Sterimol/B4: 6.1773 | Sterimol/L: 13.2043 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 558.897 | Positive charged surface: 362.979 | Negative charged surface: 192.56 | Volume: 323.5 | |||
| Hydrophobic surface: 389.133 | Hydrophilic surface: 169.764 | |||||
| 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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