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| SMILES: | Fc1ccccc1Cn1c(C)c(CNC2CCCC(C)C2C)c(C(O)=O)c1C |
| InChI: | InChI=1/C23H31FN2O2/c1-14-8-7-11-21(15(14)2)25-12-19-16(3)26(17(4)22(19)23(27)28)13-18-9-5-6-10-20(18)24/h5-6,9-10,14-15,21,25H,7-8,11-13H2,1-4H3,(H,27,28)/t14-,15-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.3862 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.511 g/mol | logS: -4.3098 | SlogP: 5.43764 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0688822 | Sterimol/B1: 2.88227 | Sterimol/B2: 2.90396 | Sterimol/B3: 4.53093 | |||
| Sterimol/B4: 7.3001 | Sterimol/L: 17.2927 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.364 | Positive charged surface: 420.728 | Negative charged surface: 223.636 | Volume: 390.25 | |||
| Hydrophobic surface: 504.224 | Hydrophilic surface: 140.14 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.