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PEAKDALE-ZINC01737579

 MMsINC code: MMs02614242
Type: Neutral
Formula: C28H28N4
SMILES:   n1c(cc(nc1-c1ccccc1)NC1CCCCC1)-c1cc(cnc1)-c1ccc(cc1)C
InChI:   InChI=1/C28H28N4/c1-20-12-14-21(15-13-20)23-16-24(19-29-18-23)26-17-27(30-25-10-6-3-7-11-25)32-28(31-26)22-8-4-2-5-9-22/h2,4-5,8-9,12-19,25H,3,6-7,10-11H2,1H3,(H,30,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.56 g/mol  logS: -8.5896  SlogP: 6.92562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206358  Sterimol/B1: 3.46072  Sterimol/B2: 3.51986  Sterimol/B3: 4.30525
  Sterimol/B4: 10.0668  Sterimol/L: 19.4781 
 
 Surface and Volume Properties
  Accessible surface: 739.472  Positive charged surface: 456.855  Negative charged surface: 261.093  Volume: 435.625
  Hydrophobic surface: 671.906  Hydrophilic surface: 67.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.