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| SMILES: | Fc1ccccc1N1CC[NH+](CC1)CCCNC(=O)C(NC(=O)C1CCC(CC1)C)C(CC)C |
| InChI: | InChI=1/C27H43FN4O2/c1-4-21(3)25(30-26(33)22-12-10-20(2)11-13-22)27(34)29-14-7-15-31-16-18-32(19-17-31)24-9-6-5-8-23(24)28/h5-6,8-9,20-22,25H,4,7,10-19H2,1-3H3,(H,29,34)(H,30,33)/p+1/t20-,21-,22+,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=101.216 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.673 g/mol | logS: -5.79223 | SlogP: 2.3941 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0492216 | Sterimol/B1: 2.16528 | Sterimol/B2: 2.35761 | Sterimol/B3: 5.97843 | |||
| Sterimol/B4: 8.58196 | Sterimol/L: 24.3482 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 829.488 | Positive charged surface: 631.188 | Negative charged surface: 198.3 | Volume: 501.375 | |||
| Hydrophobic surface: 687.029 | Hydrophilic surface: 142.459 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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