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| SMILES: | S(CCC(NC(=O)C1CCC(CC1)C)C(=O)NCCC[NH+]1CCN(CC1)c1ccccc1F)C |
| InChI: | InChI=1/C26H41FN4O2S/c1-20-8-10-21(11-9-20)25(32)29-23(12-19-34-2)26(33)28-13-5-14-30-15-17-31(18-16-30)24-7-4-3-6-22(24)27/h3-4,6-7,20-21,23H,5,8-19H2,1-2H3,(H,28,33)(H,29,32)/p+1/t20-,21+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=96.6072 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.712 g/mol | logS: -5.73991 | SlogP: 2.1011 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102757 | Sterimol/B1: 3.70048 | Sterimol/B2: 4.24169 | Sterimol/B3: 6.4077 | |||
| Sterimol/B4: 8.87979 | Sterimol/L: 21.0877 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 840.201 | Positive charged surface: 606.596 | Negative charged surface: 233.604 | Volume: 503.625 | |||
| Hydrophobic surface: 686.995 | Hydrophilic surface: 153.206 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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