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PUBCHEM-ZINC05419554

 MMsINC code: MMs03263334
Type: Neutral
Formula: C23H26N4
SMILES:   n1c2c(cccc2)c(N\C(=N/C2CCCCC2)\Nc2ccccc2)cc1C
InChI:   InChI=1/C23H26N4/c1-17-16-22(20-14-8-9-15-21(20)24-17)27-23(25-18-10-4-2-5-11-18)26-19-12-6-3-7-13-19/h2,4-5,8-11,14-16,19H,3,6-7,12-13H2,1H3,(H2,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.489 g/mol  logS: -5.71989  SlogP: 5.75592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787608  Sterimol/B1: 2.3554  Sterimol/B2: 3.21292  Sterimol/B3: 4.15411
  Sterimol/B4: 12.0833  Sterimol/L: 15.9682 
 
 Surface and Volume Properties
  Accessible surface: 641.268  Positive charged surface: 408.105  Negative charged surface: 227.631  Volume: 368.5
  Hydrophobic surface: 609.034  Hydrophilic surface: 32.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.