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| SMILES: | O(CCC\N=C\C=1C(=O)NC(=O)N(Cc2ccccc2)C=1O)c1ccc(cc1)CC |
| InChI: | InChI=1/C23H25N3O4/c1-2-17-9-11-19(12-10-17)30-14-6-13-24-15-20-21(27)25-23(29)26(22(20)28)16-18-7-4-3-5-8-18/h3-5,7-12,15,28H,2,6,13-14,16H2,1H3,(H,25,27,29)/b24-15+ |
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Potential Energy Epot(MMFF94)=54.7075 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.47 g/mol | logS: -5.21079 | SlogP: 3.87667 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0372691 | Sterimol/B1: 3.74141 | Sterimol/B2: 3.84267 | Sterimol/B3: 4.69308 | |||
| Sterimol/B4: 5.64763 | Sterimol/L: 22.5319 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.415 | Positive charged surface: 484.702 | Negative charged surface: 247.712 | Volume: 396.25 | |||
| Hydrophobic surface: 549.916 | Hydrophilic surface: 182.499 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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: no related molecules available.