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| SMILES: | O=C(NCCC(=O)[O-])c1cc2C3C(CC=C3)C(Nc2cc1)c1cc(ccc1)C |
| InChI: | InChI=1/C23H24N2O3/c1-14-4-2-5-15(12-14)22-18-7-3-6-17(18)19-13-16(8-9-20(19)25-22)23(28)24-11-10-21(26)27/h2-6,8-9,12-13,17-18,22,25H,7,10-11H2,1H3,(H,24,28)(H,26,27)/p-1/t17-,18-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=64.6795 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.448 g/mol | logS: -4.37884 | SlogP: 2.78682 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0426691 | Sterimol/B1: 2.25496 | Sterimol/B2: 2.9659 | Sterimol/B3: 4.94508 | |||
| Sterimol/B4: 6.96383 | Sterimol/L: 20.8434 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.059 | Positive charged surface: 396.73 | Negative charged surface: 264.329 | Volume: 369.25 | |||
| Hydrophobic surface: 465.536 | Hydrophilic surface: 195.523 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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