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| SMILES: | Fc1ccc(N2CC[NH+](CC2)CCCNC(=O)C2c3c(cccc3)C(=O)N(C)C2c2c3c([ nH]c2)cccc3)cc1 |
| InChI: | InChI=1/C32H34FN5O2/c1-36-30(27-21-35-28-10-5-4-7-24(27)28)29(25-8-2-3-9-26(25)32(36)40)31(39)34-15-6-16-37-17-19-38(20-18-37)23-13-11-22(33)12-14-23/h2-5,7-14,21,29-30,35H,6,15-20H2,1H3,(H,34,39)/p+1/t29-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=123.657 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: 0.0835656 | Sterimol/B1: 2.22907 | Sterimol/B2: 5.90566 | Sterimol/B3: 6.23759 | |||
| Sterimol/B4: 8.06072 | Sterimol/L: 24.0684 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 868.033 | Positive charged surface: 565.592 | Negative charged surface: 299.374 | Volume: 532.875 | |||
| Hydrophobic surface: 744.398 | Hydrophilic surface: 123.635 | |||||
| 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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