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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-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.5565 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: 0.0917188 | Sterimol/B1: 3.26544 | Sterimol/B2: 5.34648 | Sterimol/B3: 6.28641 | |||
| Sterimol/B4: 6.78115 | Sterimol/L: 17.7726 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.353 | Positive charged surface: 491.668 | Negative charged surface: 200.754 | Volume: 391.5 | |||
| Hydrophobic surface: 596.911 | Hydrophilic surface: 100.442 | |||||
| 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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