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| SMILES: | O=C1Nc2c(cc(cc2)-c2ccccc2)C(=O)N2C1C(NC(=O)CCC(=O)[O-])CC2 |
| InChI: | InChI=1/C22H21N3O5/c26-18(8-9-19(27)28)23-17-10-11-25-20(17)21(29)24-16-7-6-14(12-15(16)22(25)30)13-4-2-1-3-5-13/h1-7,12,17,20H,8-11H2,(H,23,26)(H,24,29)(H,27,28)/p-1/t17-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.2874 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.418 g/mol | logS: -4.74564 | SlogP: 0.5351 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0915283 | Sterimol/B1: 2.77341 | Sterimol/B2: 3.98307 | Sterimol/B3: 6.15779 | |||
| Sterimol/B4: 6.87705 | Sterimol/L: 20.164 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.724 | Positive charged surface: 385.806 | Negative charged surface: 285.162 | Volume: 370.25 | |||
| Hydrophobic surface: 439.119 | Hydrophilic surface: 236.605 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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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