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ENAMINE-ZINC02375864

 MMsINC code: MMs01250472
Type: Tautomer
Formula: C25H27ClN5+
SMILES:   Clc1ccc(cc1)Cc1c(C)c(c2[n+](c3c([nH]2)cccc3)c1NCCCN(C)C)C#N
InChI:   InChI=1/C25H26ClN5/c1-17-20(15-18-9-11-19(26)12-10-18)24(28-13-6-14-30(2)3)31-23-8-5-4-7-22(23)29-25(31)21(17)16-27/h4-5,7-12H,6,13-15H2,1-3H3,(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.979 g/mol  logS: -6.96783  SlogP: 4.69447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284454  Sterimol/B1: 3.5486  Sterimol/B2: 5.58233  Sterimol/B3: 6.8717
  Sterimol/B4: 7.51887  Sterimol/L: 16.7215 
 
 Surface and Volume Properties
  Accessible surface: 704.438  Positive charged surface: 438.031  Negative charged surface: 266.407  Volume: 421.75
  Hydrophobic surface: 586.239  Hydrophilic surface: 118.199
 
 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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Parent related molecule:


MMs01250471
ENAMINE-ZINC02375864