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IBS-ZINC02281512

 MMsINC code: MMs01823002
Type: Neutral
Formula: C28H25N4+
SMILES:   [n+]12c([nH]c3c1cccc3)c(C#N)c(C)c(Cc1ccccc1)c2Nc1cc(C)c(cc1)
C
InChI:   InChI=1/C28H24N4/c1-18-13-14-22(15-19(18)2)30-27-23(16-21-9-5-4-6-10-21)20(3)24(17-29)28-31-25-11-7-8-12-26(25)32(27)28/h4-15H,16H2,1-3H3,(H,30,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.536 g/mol  logS: -8.90558  SlogP: 6.03791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297395  Sterimol/B1: 2.54317  Sterimol/B2: 3.19036  Sterimol/B3: 7.12393
  Sterimol/B4: 9.58552  Sterimol/L: 14.3852 
 
 Surface and Volume Properties
  Accessible surface: 686.094  Positive charged surface: 396.542  Negative charged surface: 289.552  Volume: 424
  Hydrophobic surface: 570.964  Hydrophilic surface: 115.13
 
 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.