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PUBCHEM-ZINC02075090

 MMsINC code: MMs02869822
Type: Neutral
Formula: C24H22N4
SMILES:   [nH]1c2c(CCC=C2N\N=C/2\CCCc3c\2[nH]c2c3cccc2)c2c1cccc2
InChI:   InChI=1/C24H22N4/c1-3-11-19-15(7-1)17-9-5-13-21(23(17)25-19)27-28-22-14-6-10-18-16-8-2-4-12-20(16)26-24(18)22/h1-4,7-8,11-13,25-27H,5-6,9-10,14H2/b28-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.468 g/mol  logS: -5.04011  SlogP: 5.26644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101337  Sterimol/B1: 2.95273  Sterimol/B2: 3.08198  Sterimol/B3: 4.88311
  Sterimol/B4: 5.84302  Sterimol/L: 20.3343 
 
 Surface and Volume Properties
  Accessible surface: 651.691  Positive charged surface: 406.753  Negative charged surface: 233.595  Volume: 367.875
  Hydrophobic surface: 576.867  Hydrophilic surface: 74.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.