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IBS-ZINC02319501

 MMsINC code: MMs01831407
Type: Neutral
Formula: C26H29N4O+
SMILES:   O(CC)c1ccc(Nc2[n+]3c([nH]c4c3cccc4)c(C#N)c(C)c2CCC(C)C)cc1
InChI:   InChI=1/C26H28N4O/c1-5-31-20-13-11-19(12-14-20)28-25-21(15-10-17(2)3)18(4)22(16-27)26-29-23-8-6-7-9-24(23)30(25)26/h6-9,11-14,17H,5,10,15H2,1-4H3,(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.545 g/mol  logS: -8.75375  SlogP: 5.81757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269242  Sterimol/B1: 3.68486  Sterimol/B2: 3.97833  Sterimol/B3: 6.23642
  Sterimol/B4: 10.421  Sterimol/L: 15.6561 
 
 Surface and Volume Properties
  Accessible surface: 711.026  Positive charged surface: 458.112  Negative charged surface: 252.914  Volume: 424.125
  Hydrophobic surface: 522.842  Hydrophilic surface: 188.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.