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PUBCHEM-ZINC06016843

 MMsINC code: MMs03492921
Type: Neutral
Formula: C33H26N5O+
SMILES:   O(C)c1cc(ccc1)-c1c2c([n+]([nH]c2C)-c2ccccc2)nc(c1-c1[nH]c2c(
n1)cccc2)-c1ccccc1
InChI:   InChI=1/C33H25N5O/c1-21-28-29(23-14-11-17-25(20-23)39-2)30(32-34-26-18-9-10-19-27(26)35-32)31(22-12-5-3-6-13-22)36-33(28)38(37-21)24-15-7-4-8-16-24/h3-20H,1-2H3,(H,34,35)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=237.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.605 g/mol  logS: -11.6307  SlogP: 7.03392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684383  Sterimol/B1: 2.30697  Sterimol/B2: 3.82156  Sterimol/B3: 4.23509
  Sterimol/B4: 12.0968  Sterimol/L: 18.2576 
 
 Surface and Volume Properties
  Accessible surface: 785.419  Positive charged surface: 490.485  Negative charged surface: 288.504  Volume: 492.625
  Hydrophobic surface: 722.179  Hydrophilic surface: 63.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.