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CHEMDIV-ZINC00257030

MMsINC code: MMs00846813

Type: Tautomer
Formula: C21H24N4
SMILES:   [nH]1c2c(nc1CCC)cc(cc2)Cc1cc2nc([nH]c2cc1)CCC
InChI:   InChI=1/C21H24N4/c1-3-5-20-22-16-9-7-14(12-18(16)24-20)11-15-8-10-17-19(13-15)25-21(23-17)6-4-2/h7-10,12-13H,3-6,11H2,1-2H3,(H,22,24)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.8494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.451 g/mol  logS: -5.75922  SlogP: 4.93491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068357  Sterimol/B1: 2.5127  Sterimol/B2: 4.07045  Sterimol/B3: 5.60703
  Sterimol/B4: 5.9432  Sterimol/L: 21.4985 
 
 Surface and Volume Properties
  Accessible surface: 651.151  Positive charged surface: 466.106  Negative charged surface: 185.045  Volume: 345.5
  Hydrophobic surface: 520.334  Hydrophilic surface: 130.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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MMs00846812
CHEMDIV-ZINC00257030