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COMGENEX-ZINC06696871

 MMsINC code: MMs01188761
Type: Neutral
Formula: C21H22FN3O2
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1nccn1Cc1ccccc1)CCOC
InChI:   InChI=1/C21H22FN3O2/c1-27-13-12-25(21(26)18-8-5-9-19(22)14-18)16-20-23-10-11-24(20)15-17-6-3-2-4-7-17/h2-11,14H,12-13,15-16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.424 g/mol  logS: -3.72849  SlogP: 3.8921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20349  Sterimol/B1: 2.08535  Sterimol/B2: 5.03506  Sterimol/B3: 5.22885
  Sterimol/B4: 10.1189  Sterimol/L: 15.5629 
 
 Surface and Volume Properties
  Accessible surface: 606.567  Positive charged surface: 412.337  Negative charged surface: 194.23  Volume: 352.625
  Hydrophobic surface: 568.504  Hydrophilic surface: 38.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.