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IBS-ZINC01771512

 MMsINC code: MMs01773791
Type: Neutral
Formula: C34H29N2O+
SMILES:   O(C)c1cc2c([nH]cc2CC[n+]2c(cc(cc2-c2ccccc2)-c2ccccc2)-c2cccc
c2)cc1
InChI:   InChI=1/C34H29N2O/c1-37-30-17-18-32-31(23-30)28(24-35-32)19-20-36-33(26-13-7-3-8-14-26)21-29(25-11-5-2-6-12-25)22-34(36)27-15-9-4-10-16-27/h2-18,21-24,35H,19-20H2,1H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.619 g/mol  logS: -9.38275  SlogP: 7.97407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493992  Sterimol/B1: 2.6089  Sterimol/B2: 3.56437  Sterimol/B3: 4.36538
  Sterimol/B4: 10.2071  Sterimol/L: 19.1583 
 
 Surface and Volume Properties
  Accessible surface: 745.532  Positive charged surface: 438.377  Negative charged surface: 289.904  Volume: 487.875
  Hydrophobic surface: 694.465  Hydrophilic surface: 51.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.