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| SMILES: | Clc1ccc(cc1)C1N(C(C)c2ccccc2)C(=O)CN(C1=O)C1CCCCC1 |
| InChI: | InChI=1/C24H27ClN2O2/c1-17(18-8-4-2-5-9-18)27-22(28)16-26(21-10-6-3-7-11-21)24(29)23(27)19-12-14-20(25)15-13-19/h2,4-5,8-9,12-15,17,21,23H,3,6-7,10-11,16H2,1H3/t17-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=142.702 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.945 g/mol | logS: -5.94098 | SlogP: 5.3368 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128999 | Sterimol/B1: 3.06978 | Sterimol/B2: 5.00213 | Sterimol/B3: 7.21558 | |||
| Sterimol/B4: 7.67789 | Sterimol/L: 15.5493 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.72 | Positive charged surface: 380.893 | Negative charged surface: 265.828 | Volume: 395.25 | |||
| Hydrophobic surface: 595.08 | Hydrophilic surface: 51.64 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.