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CHEMDIV-ZINC06901254

 MMsINC code: MMs01059178
Type: Neutral
Formula: C22H25FN2O2
SMILES:   Fc1ccccc1Cn1c2c(ccc(c2)C)c(CNC(CC)C)c1C(O)=O
InChI:   InChI=1/C22H25FN2O2/c1-4-15(3)24-12-18-17-10-9-14(2)11-20(17)25(21(18)22(26)27)13-16-7-5-6-8-19(16)23/h5-11,15,24H,4,12-13H2,1-3H3,(H,26,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.452 g/mol  logS: -4.8246  SlogP: 5.25622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880311  Sterimol/B1: 2.62152  Sterimol/B2: 3.87687  Sterimol/B3: 4.65716
  Sterimol/B4: 8.78995  Sterimol/L: 15.3267 
 
 Surface and Volume Properties
  Accessible surface: 616.728  Positive charged surface: 393.448  Negative charged surface: 218.589  Volume: 366
  Hydrophobic surface: 496.684  Hydrophilic surface: 120.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules: no related molecules available.