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COMGENEX-ZINC04381422

 MMsINC code: MMs01135530
Type: Neutral
Formula: C22H21FN4O2
SMILES:   Fc1ccccc1CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1ccccc1C
InChI:   InChI=1/C22H21FN4O2/c1-14-6-2-5-9-18(14)25-22(29)27-11-10-19-16(13-27)21(28)26-20(24-19)12-15-7-3-4-8-17(15)23/h2-9H,10-13H2,1H3,(H,25,29)(H,24,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.434 g/mol  logS: -5.02223  SlogP: 3.39679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074685  Sterimol/B1: 3.02404  Sterimol/B2: 3.82372  Sterimol/B3: 4.92293
  Sterimol/B4: 6.5771  Sterimol/L: 18.0476 
 
 Surface and Volume Properties
  Accessible surface: 647.215  Positive charged surface: 404.372  Negative charged surface: 242.843  Volume: 361.75
  Hydrophobic surface: 541.458  Hydrophilic surface: 105.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.