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| SMILES: | Clc1ccccc1CN1CCC2(O)C(CCCC2)C1c1ccccc1OCC |
| InChI: | InChI=1/C24H30ClNO2/c1-2-28-22-13-6-4-10-19(22)23-20-11-7-8-14-24(20,27)15-16-26(23)17-18-9-3-5-12-21(18)25/h3-6,9-10,12-13,20,23,27H,2,7-8,11,14-17H2,1H3/t20-,23+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=126.699 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.962 g/mol | logS: -5.62988 | SlogP: 5.9689 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.433489 | Sterimol/B1: 2.01586 | Sterimol/B2: 3.45685 | Sterimol/B3: 8.40142 | |||
| Sterimol/B4: 8.55978 | Sterimol/L: 12.5322 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.338 | Positive charged surface: 393.886 | Negative charged surface: 210.452 | Volume: 392.875 | |||
| Hydrophobic surface: 541.538 | Hydrophilic surface: 62.8 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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
