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NCID-ZINC06003465

 MMsINC code: MMs02514938
Type: Neutral
Formula: C32H30N8O2
SMILES:   O=C(NCCNCCNCCNC(=O)c1c2nc3c(nc2ccc1)cccc3)c1c2nc3c(nc2ccc1)c
ccc3
InChI:   InChI=1/C32H30N8O2/c41-31(21-7-5-13-27-29(21)39-25-11-3-1-9-23(25)37-27)35-19-17-33-15-16-34-18-20-36-32(42)22-8-6-14-28-30(22)40-26-12-4-2-10-24(26)38-28/h1-14,33-34H,15-20H2,(H,35,41)(H,36,42)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.646 g/mol  logS: -5.23472  SlogP: 3.2184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00196043  Sterimol/B1: 2.35278  Sterimol/B2: 2.41808  Sterimol/B3: 3.98884
  Sterimol/B4: 7.93476  Sterimol/L: 31.7296 
 
 Surface and Volume Properties
  Accessible surface: 958.565  Positive charged surface: 620.312  Negative charged surface: 338.253  Volume: 534
  Hydrophobic surface: 760.746  Hydrophilic surface: 197.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs02514939
NCID-ZINC06003465