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CHEMDIV-ZINC01738941

MMsINC code: MMs00867546

Type: Neutral
Formula: C27H23N4+
SMILES:   [n+]12c([nH]c3c1cccc3)c(C#N)c(C)c(Cc1ccccc1)c2Nc1ccc(cc1)C
InChI:   InChI=1/C27H22N4/c1-18-12-14-21(15-13-18)29-26-22(16-20-8-4-3-5-9-20)19(2)23(17-28)27-30-24-10-6-7-11-25(24)31(26)27/h3-15H,16H2,1-2H3,(H,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.509 g/mol  logS: -8.43166  SlogP: 5.72949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324312  Sterimol/B1: 2.41005  Sterimol/B2: 3.3605  Sterimol/B3: 6.72327
  Sterimol/B4: 10.8361  Sterimol/L: 14.2889 
 
 Surface and Volume Properties
  Accessible surface: 665.777  Positive charged surface: 378.621  Negative charged surface: 287.156  Volume: 408.5
  Hydrophobic surface: 550.284  Hydrophilic surface: 115.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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.