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CHEMDIV-ZINC06858169

 MMsINC code: MMs01047692
Type: Neutral
Formula: C24H22FN3O
SMILES:   Fc1ccc(cc1)Cn1cc(c2c1cccc2)CCC(=O)NCc1cccnc1
InChI:   InChI=1/C24H22FN3O/c25-21-10-7-18(8-11-21)16-28-17-20(22-5-1-2-6-23(22)28)9-12-24(29)27-15-19-4-3-13-26-14-19/h1-8,10-11,13-14,17H,9,12,15-16H2,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.458 g/mol  logS: -4.23095  SlogP: 5.00547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048135  Sterimol/B1: 2.46565  Sterimol/B2: 3.4909  Sterimol/B3: 4.36466
  Sterimol/B4: 8.78066  Sterimol/L: 20.676 
 
 Surface and Volume Properties
  Accessible surface: 689.278  Positive charged surface: 428.029  Negative charged surface: 256.53  Volume: 381.75
  Hydrophobic surface: 601.581  Hydrophilic surface: 87.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.