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IFLAB-ZINC04854438

 MMsINC code: MMs02066707
Type: Neutral
Formula: C22H21F2N3O2
SMILES:   Fc1cc(ccc1F)C1N(CCn2c1ccc2)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C22H21F2N3O2/c1-2-29-17-8-6-16(7-9-17)25-22(28)27-13-12-26-11-3-4-20(26)21(27)15-5-10-18(23)19(24)14-15/h3-11,14,21H,2,12-13H2,1H3,(H,25,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.425 g/mol  logS: -4.46454  SlogP: 5.164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661236  Sterimol/B1: 3.85368  Sterimol/B2: 4.15538  Sterimol/B3: 5.29304
  Sterimol/B4: 6.02019  Sterimol/L: 18.121 
 
 Surface and Volume Properties
  Accessible surface: 645.96  Positive charged surface: 402.871  Negative charged surface: 243.09  Volume: 363.5
  Hydrophobic surface: 579.951  Hydrophilic surface: 66.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.