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| SMILES: | Clc1ccc(cc1)C(N(Cc1ccccc1)C)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C22H27ClN2O/c1-25(16-17-8-4-2-5-9-17)21(18-12-14-19(23)15-13-18)22(26)24-20-10-6-3-7-11-20/h2,4-5,8-9,12-15,20-21H,3,6-7,10-11,16H2,1H3,(H,24,26)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.6018 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 370.924 g/mol | logS: -5.40223 | SlogP: 5.3239 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0793481 | Sterimol/B1: 3.06975 | Sterimol/B2: 3.24682 | Sterimol/B3: 4.16014 | |||
| Sterimol/B4: 10.0272 | Sterimol/L: 16.7743 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.813 | Positive charged surface: 398.35 | Negative charged surface: 248.463 | Volume: 375.125 | |||
| Hydrophobic surface: 615.914 | Hydrophilic surface: 30.899 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
