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IBS-ZINC02335301

 MMsINC code: MMs01835716
Type: Neutral
Formula: C25H27N4O+
SMILES:   O(CC)c1ccc(Nc2[n+]3c([nH]c4c3cccc4)c(C#N)c(C)c2CCCC)cc1
InChI:   InChI=1/C25H26N4O/c1-4-6-9-20-17(3)21(16-26)25-28-22-10-7-8-11-23(22)29(25)24(20)27-18-12-14-19(15-13-18)30-5-2/h7-8,10-15H,4-6,9H2,1-3H3,(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.518 g/mol  logS: -8.23853  SlogP: 5.57157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275249  Sterimol/B1: 2.54565  Sterimol/B2: 2.55297  Sterimol/B3: 7.55897
  Sterimol/B4: 12.0986  Sterimol/L: 15.1381 
 
 Surface and Volume Properties
  Accessible surface: 704.487  Positive charged surface: 455.667  Negative charged surface: 248.82  Volume: 410.125
  Hydrophobic surface: 528.479  Hydrophilic surface: 176.008
 
 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.