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COMGENEX-ZINC06663323

 MMsINC code: MMs01176458
Type: Neutral
Formula: C22H20N4O2
SMILES:   o1nc(C)c(c1)C(=O)N(Cc1ccccc1-c1ccccc1)Cc1[nH]cnc1
InChI:   InChI=1/C22H20N4O2/c1-16-21(14-28-25-16)22(27)26(13-19-11-23-15-24-19)12-18-9-5-6-10-20(18)17-7-3-2-4-8-17/h2-11,14-15H,12-13H2,1H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -5.10408  SlogP: 4.74852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344172  Sterimol/B1: 2.29838  Sterimol/B2: 2.51212  Sterimol/B3: 7.06665
  Sterimol/B4: 9.02051  Sterimol/L: 13.1409 
 
 Surface and Volume Properties
  Accessible surface: 609.598  Positive charged surface: 365.974  Negative charged surface: 241.645  Volume: 357.375
  Hydrophobic surface: 521.863  Hydrophilic surface: 87.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.