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PUBCHEM-ZINC06133869

 MMsINC code: MMs03553977
Type: Neutral
Formula: C31H28N4
SMILES:   n1c2c(cccc2)c(NCC(CNc2c3c(nc4c2cccc4)cccc3)(C)C)c2c1cccc2
InChI:   InChI=1/C31H28N4/c1-31(2,19-32-29-21-11-3-7-15-25(21)34-26-16-8-4-12-22(26)29)20-33-30-23-13-5-9-17-27(23)35-28-18-10-6-14-24(28)30/h3-18H,19-20H2,1-2H3,(H,32,34)(H,33,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.593 g/mol  logS: -8.24789  SlogP: 7.6396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804269  Sterimol/B1: 2.46735  Sterimol/B2: 4.68158  Sterimol/B3: 5.22031
  Sterimol/B4: 7.39526  Sterimol/L: 16.7124 
 
 Surface and Volume Properties
  Accessible surface: 734.211  Positive charged surface: 411.441  Negative charged surface: 306.591  Volume: 463.75
  Hydrophobic surface: 638.043  Hydrophilic surface: 96.168
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.