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| SMILES: | Clc1cc2nc([nH]c2cc1)C1CCN(CC1)C(=O)NC12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C23H29ClN4O/c24-18-1-2-19-20(10-18)26-21(25-19)17-3-5-28(6-4-17)22(29)27-23-11-14-7-15(12-23)9-16(8-14)13-23/h1-2,10,14-17H,3-9,11-13H2,(H,25,26)(H,27,29)/t14-,15+,16-,23- |
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Potential Energy Epot(MMFF94)=42.7633 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.965 g/mol | logS: -5.56694 | SlogP: 5.0741 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0591847 | Sterimol/B1: 2.51211 | Sterimol/B2: 3.67287 | Sterimol/B3: 4.10436 | |||
| Sterimol/B4: 6.91406 | Sterimol/L: 20.8185 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.451 | Positive charged surface: 459.376 | Negative charged surface: 209.075 | Volume: 388.5 | |||
| Hydrophobic surface: 610.35 | Hydrophilic surface: 58.101 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.