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| SMILES: | FC(F)(F)c1cc(ccc1)C(CC(=O)NCC[NH+]1CCOCC1)c1n2c(nc1)C(OCc1cc ccc1)=CC=C2 |
| InChI: | InChI=1/C30H31F3N4O3/c31-30(32,33)24-9-4-8-23(18-24)25(19-28(38)34-11-13-36-14-16-39-17-15-36)26-20-35-29-27(10-5-12-37(26)29)40-21-22-6-2-1-3-7-22/h1-10,12,18,20,25H,11,13-17,19,21H2,(H,34,38)/p+1/t25-/m0/s1 |
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Potential Energy Epot(MMFF94)=123.233 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 553.605 g/mol | logS: -5.57646 | SlogP: 4.0751 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0527188 | Sterimol/B1: 3.15107 | Sterimol/B2: 4.52927 | Sterimol/B3: 5.43452 | |||
| Sterimol/B4: 9.56809 | Sterimol/L: 24.5118 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 873.198 | Positive charged surface: 546.235 | Negative charged surface: 326.963 | Volume: 515.25 | |||
| Hydrophobic surface: 682.968 | Hydrophilic surface: 190.23 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
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