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| SMILES: | O(CCn1c2c(nc1C(NC(=O)C1CC1)Cc1ccccc1)cc(cc2)C(O)=O)C |
| InChI: | InChI=1/C23H25N3O4/c1-30-12-11-26-20-10-9-17(23(28)29)14-18(20)24-21(26)19(25-22(27)16-7-8-16)13-15-5-3-2-4-6-15/h2-6,9-10,14,16,19H,7-8,11-13H2,1H3,(H,25,27)(H,28,29)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=85.3761 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.47 g/mol | logS: -3.92681 | SlogP: 3.55277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.183567 | Sterimol/B1: 2.5462 | Sterimol/B2: 2.58535 | Sterimol/B3: 6.24761 | |||
| Sterimol/B4: 11.606 | Sterimol/L: 17.6876 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.929 | Positive charged surface: 456.355 | Negative charged surface: 246.574 | Volume: 395.75 | |||
| Hydrophobic surface: 519.865 | Hydrophilic surface: 183.064 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules
