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NCID-ZINC00394038

 MMsINC code: MMs02215122
Type: Tautomer
Formula: C19H22N4+2
SMILES:   [nH+]1c2cc(C)c(cc2[nH]c1Cc1[nH+]c2cc(C)c(cc2[nH]1)C)C
InChI:   InChI=1/C19H20N4/c1-10-5-14-15(6-11(10)2)21-18(20-14)9-19-22-16-7-12(3)13(4)8-17(16)23-19/h5-8H,9H2,1-4H3,(H,20,21)(H,22,23)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.413 g/mol  logS: -5.53775  SlogP: 3.10185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959005  Sterimol/B1: 2.74012  Sterimol/B2: 3.45303  Sterimol/B3: 5.12594
  Sterimol/B4: 5.61533  Sterimol/L: 17.6003 
 
 Surface and Volume Properties
  Accessible surface: 592.318  Positive charged surface: 415.859  Negative charged surface: 176.459  Volume: 315.75
  Hydrophobic surface: 462.681  Hydrophilic surface: 129.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs02215121
NCID-ZINC00394038