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PUBCHEM-ZINC05792130

 MMsINC code: MMs03387769
Type: Neutral
Formula: C26H28N4
SMILES:   n1nn(c2c1cccc2)\C(=C\CC(Nc1ccccc1)c1ccccc1)\CCCC
InChI:   InChI=1/C26H28N4/c1-2-3-16-23(30-26-18-11-10-17-25(26)28-29-30)19-20-24(21-12-6-4-7-13-21)27-22-14-8-5-9-15-22/h4-15,17-19,24,27H,2-3,16,20H2,1H3/b23-19-/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.538 g/mol  logS: -6.10223  SlogP: 6.8014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163642  Sterimol/B1: 2.17915  Sterimol/B2: 4.12764  Sterimol/B3: 4.34926
  Sterimol/B4: 10.7722  Sterimol/L: 13.9743 
 
 Surface and Volume Properties
  Accessible surface: 711.786  Positive charged surface: 424.125  Negative charged surface: 287.661  Volume: 416.5
  Hydrophobic surface: 647.174  Hydrophilic surface: 64.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.