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COMGENEX-ZINC06689348

 MMsINC code: MMs01184468
Type: Neutral
Formula: C22H22FN3O
SMILES:   Fc1ccccc1C(=O)N(Cc1nccn1Cc1cc(ccc1)C)CC=C
InChI:   InChI=1/C22H22FN3O/c1-3-12-26(22(27)19-9-4-5-10-20(19)23)16-21-24-11-13-25(21)15-18-8-6-7-17(2)14-18/h3-11,13-14H,1,12,15-16H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.436 g/mol  logS: -4.556  SlogP: 4.74012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641967  Sterimol/B1: 2.46516  Sterimol/B2: 4.42331  Sterimol/B3: 5.25512
  Sterimol/B4: 6.19334  Sterimol/L: 16.8363 
 
 Surface and Volume Properties
  Accessible surface: 625.36  Positive charged surface: 380.307  Negative charged surface: 245.053  Volume: 360.625
  Hydrophobic surface: 525.834  Hydrophilic surface: 99.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.