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| SMILES: | O1CCCC1CN(Cc1cc2cc(OC)ccc2nc1O)C(=O)Nc1ccccc1 |
| InChI: | InChI=1/C23H25N3O4/c1-29-19-9-10-21-16(13-19)12-17(22(27)25-21)14-26(15-20-8-5-11-30-20)23(28)24-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1H3,(H,24,28)(H,25,27)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=93.4208 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.47 g/mol | logS: -4.37335 | SlogP: 4.4285 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103656 | Sterimol/B1: 3.13357 | Sterimol/B2: 5.13292 | Sterimol/B3: 5.27089 | |||
| Sterimol/B4: 8.03722 | Sterimol/L: 18.1411 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.653 | Positive charged surface: 487.186 | Negative charged surface: 203.288 | Volume: 391.375 | |||
| Hydrophobic surface: 592.716 | Hydrophilic surface: 102.937 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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