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CHEMDIV-ZINC02377269

 MMsINC code: MMs00874782
Type: Tautomer
Formula: C22H26N6
SMILES:   n1c(c2cc(C)c(cc2nc1NC=1NCN(CN=1)CCc1ccccc1)C)C
InChI:   InChI=1/C22H26N6/c1-15-11-19-17(3)25-22(26-20(19)12-16(15)2)27-21-23-13-28(14-24-21)10-9-18-7-5-4-6-8-18/h4-8,11-12H,9-10,13-14H2,1-3H3,(H2,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.492 g/mol  logS: -5.42257  SlogP: 3.38583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187925  Sterimol/B1: 2.39154  Sterimol/B2: 3.31749  Sterimol/B3: 3.3316
  Sterimol/B4: 7.33494  Sterimol/L: 21.233 
 
 Surface and Volume Properties
  Accessible surface: 680.241  Positive charged surface: 464.617  Negative charged surface: 210.314  Volume: 378.625
  Hydrophobic surface: 564.576  Hydrophilic surface: 115.665
 
 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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Parent related molecule:


MMs00874781
CHEMDIV-ZINC02377269