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NCID-ZINC05432478

 MMsINC code: MMs02461390
Type: Tautomer
Formula: C32H31N5
SMILES:   n1c2c(cccc2)c(NCCCNCCCNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
InChI:   InChI=1/C32H31N5/c1-5-15-27-23(11-1)31(24-12-2-6-16-28(24)36-27)34-21-9-19-33-20-10-22-35-32-25-13-3-7-17-29(25)37-30-18-8-4-14-26(30)32/h1-8,11-18,33H,9-10,19-22H2,(H,34,36)(H,35,37)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.635 g/mol  logS: -7.81306  SlogP: 6.9832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247878  Sterimol/B1: 2.47688  Sterimol/B2: 3.13014  Sterimol/B3: 3.60567
  Sterimol/B4: 9.70356  Sterimol/L: 21.8956 
 
 Surface and Volume Properties
  Accessible surface: 855.485  Positive charged surface: 533.052  Negative charged surface: 305.463  Volume: 493.5
  Hydrophobic surface: 749.235  Hydrophilic surface: 106.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02461389
NCID-ZINC05432478