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| SMILES: | Fc1ccccc1N1CC[NH+](CC1)CCCNC(=O)C(NC(=O)C1CCC(CC1)C)C(C)C |
| InChI: | InChI=1/C26H41FN4O2/c1-19(2)24(29-25(32)21-11-9-20(3)10-12-21)26(33)28-13-6-14-30-15-17-31(18-16-30)23-8-5-4-7-22(23)27/h4-5,7-8,19-21,24H,6,9-18H2,1-3H3,(H,28,33)(H,29,32)/p+1/t20-,21+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.3145 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.646 g/mol | logS: -5.27701 | SlogP: 2.004 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.066891 | Sterimol/B1: 2.14489 | Sterimol/B2: 2.35196 | Sterimol/B3: 6.37386 | |||
| Sterimol/B4: 10.6079 | Sterimol/L: 19.8865 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 821.501 | Positive charged surface: 624.727 | Negative charged surface: 196.774 | Volume: 483.25 | |||
| Hydrophobic surface: 684.408 | Hydrophilic surface: 137.093 | |||||
| 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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