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IBS-ZINC01813557

 MMsINC code: MMs01776467
Type: Neutral
Formula: C25H27N4O+
SMILES:   O(CCCNc1[n+]2c([nH]c3c2cccc3)c(C#N)c(C)c1Cc1ccccc1)CC
InChI:   InChI=1/C25H26N4O/c1-3-30-15-9-14-27-24-20(16-19-10-5-4-6-11-19)18(2)21(17-26)25-28-22-12-7-8-13-23(22)29(24)25/h4-8,10-13H,3,9,14-16H2,1-2H3,(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.518 g/mol  logS: -6.8055  SlogP: 4.51597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174071  Sterimol/B1: 3.0497  Sterimol/B2: 4.06652  Sterimol/B3: 5.60608
  Sterimol/B4: 8.47985  Sterimol/L: 17.4818 
 
 Surface and Volume Properties
  Accessible surface: 694.259  Positive charged surface: 450.206  Negative charged surface: 244.054  Volume: 403.875
  Hydrophobic surface: 543.514  Hydrophilic surface: 150.745
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.