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PUBCHEM-ZINC03101055

 MMsINC code: MMs02993741
Type: Neutral
Formula: C27H24N4
SMILES:   n1ccccc1\C=N\c1ccc(cc1C)Cc1cc(C)c(\N=C\c2ncccc2)cc1
InChI:   InChI=1/C27H24N4/c1-20-15-22(9-11-26(20)30-18-24-7-3-5-13-28-24)17-23-10-12-27(21(2)16-23)31-19-25-8-4-6-14-29-25/h3-16,18-19H,17H2,1-2H3/b30-18+,31-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.517 g/mol  logS: -5.46124  SlogP: 6.18541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732991  Sterimol/B1: 2.19136  Sterimol/B2: 3.45798  Sterimol/B3: 6.30722
  Sterimol/B4: 6.49655  Sterimol/L: 22.5573 
 
 Surface and Volume Properties
  Accessible surface: 750.71  Positive charged surface: 496.072  Negative charged surface: 254.638  Volume: 421.5
  Hydrophobic surface: 690.221  Hydrophilic surface: 60.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.