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ASINEX-ZINC02274665

 MMsINC code: MMs00267208
Type: Neutral
Formula: C22H20N4
SMILES:   n1nc(NN(C)c2ccccc2)c2c(cccc2)c1Cc1ccccc1
InChI:   InChI=1/C22H20N4/c1-26(18-12-6-3-7-13-18)25-22-20-15-9-8-14-19(20)21(23-24-22)16-17-10-4-2-5-11-17/h2-15H,16H2,1H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.43 g/mol  logS: -5.47617  SlogP: 4.68387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935267  Sterimol/B1: 2.3641  Sterimol/B2: 3.65684  Sterimol/B3: 5.99945
  Sterimol/B4: 7.78294  Sterimol/L: 16.6794 
 
 Surface and Volume Properties
  Accessible surface: 608.328  Positive charged surface: 354.051  Negative charged surface: 245.585  Volume: 345.25
  Hydrophobic surface: 574.189  Hydrophilic surface: 34.139
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.