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| SMILES: | Fc1ccccc1N1CC[NH+](CC1)CCCNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c ([nH]c1)cccc2 |
| InChI: | InChI=1/C32H34FN5O2/c1-36-30(25-21-35-27-13-6-4-9-22(25)27)29(23-10-2-3-11-24(23)32(36)40)31(39)34-15-8-16-37-17-19-38(20-18-37)28-14-7-5-12-26(28)33/h2-7,9-14,21,29-30,35H,8,15-20H2,1H3,(H,34,39)/p+1/t29-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=132.274 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 540.663 g/mol | logS: -5.95466 | SlogP: 3.2244 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100165 | Sterimol/B1: 2.13796 | Sterimol/B2: 4.57523 | Sterimol/B3: 7.05241 | |||
| Sterimol/B4: 9.01109 | Sterimol/L: 23.4067 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 869.297 | Positive charged surface: 589.684 | Negative charged surface: 276.474 | Volume: 532.5 | |||
| Hydrophobic surface: 741.706 | Hydrophilic surface: 127.591 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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