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| SMILES: | Clc1ccccc1Cn1cc(c2c1cccc2)CCC(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C26H31ClN2O/c1-18-8-7-12-24(19(18)2)28-26(30)15-14-20-16-29(25-13-6-4-10-22(20)25)17-21-9-3-5-11-23(21)27/h3-6,9-11,13,16,18-19,24H,7-8,12,14-15,17H2,1-2H3,(H,28,30)/t18-,19-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=75.0049 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423 g/mol | logS: -6.34863 | SlogP: 6.48287 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0790976 | Sterimol/B1: 4.12381 | Sterimol/B2: 4.32214 | Sterimol/B3: 5.23152 | |||
| Sterimol/B4: 6.86984 | Sterimol/L: 18.0711 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.183 | Positive charged surface: 442.579 | Negative charged surface: 273.518 | Volume: 427.25 | |||
| Hydrophobic surface: 631.845 | Hydrophilic surface: 89.338 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.