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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)NCCC(=O)[O-])c1n(c2c(cc(cc2)C)c1)C |
| InChI: | InChI=1/C23H25N3O4/c1-15-8-9-19-17(12-15)14-20(26(19)2)23(30)25-18(13-16-6-4-3-5-7-16)22(29)24-11-10-21(27)28/h3-9,12,14,18H,10-11,13H2,1-2H3,(H,24,29)(H,25,30)(H,27,28)/p-1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=40.4095 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.462 g/mol | logS: -4.48191 | SlogP: 1.44319 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0638392 | Sterimol/B1: 3.06165 | Sterimol/B2: 4.34547 | Sterimol/B3: 4.5582 | |||
| Sterimol/B4: 10.699 | Sterimol/L: 17.5264 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.186 | Positive charged surface: 417.692 | Negative charged surface: 275.674 | Volume: 394.375 | |||
| Hydrophobic surface: 536.312 | Hydrophilic surface: 161.874 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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