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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(Nc2nc3c(cccc3)c(c2)C)cc1 |
| InChI: | InChI=1/C22H21N3O5/c1-13-12-19(24-17-5-3-2-4-16(13)17)23-15-8-6-14(7-9-15)21(28)25-18(22(29)30)10-11-20(26)27/h2-9,12,18H,10-11H2,1H3,(H,23,24)(H,25,28)(H,26,27)(H,29,30)/p-2/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=96.1713 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.41 g/mol | logS: -5.12132 | SlogP: 0.66522 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0436214 | Sterimol/B1: 2.50658 | Sterimol/B2: 4.88968 | Sterimol/B3: 5.06639 | |||
| Sterimol/B4: 7.74181 | Sterimol/L: 19.4444 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.671 | Positive charged surface: 344.862 | Negative charged surface: 332.883 | Volume: 373.75 | |||
| Hydrophobic surface: 436.633 | Hydrophilic surface: 246.038 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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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