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| SMILES: | O=C1N(C(=O)C2C1C(NC2(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1cc(ccc1 C)C)c1ccc(cc1)C |
| InChI: | InChI=1/C31H29N3O4/c1-17-9-12-21(13-10-17)34-28(35)25-26(29(34)36)31(30(37)38,15-20-16-32-24-7-5-4-6-22(20)24)33-27(25)23-14-18(2)8-11-19(23)3/h4-14,16,25-27,32-33H,15H2,1-3H3,(H,37,38)/p-1/t25-,26-,27+,31+/m0/s1 |
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Potential Energy Epot(MMFF94)=115.711 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 506.582 g/mol | logS: -7.01109 | SlogP: 3.37013 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.22165 | Sterimol/B1: 4.06202 | Sterimol/B2: 5.54868 | Sterimol/B3: 6.37486 | |||
| Sterimol/B4: 10.2174 | Sterimol/L: 15.9504 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 774.182 | Positive charged surface: 427.272 | Negative charged surface: 344.095 | Volume: 487.5 | |||
| Hydrophobic surface: 630.026 | Hydrophilic surface: 144.156 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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