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ENAMINE-ZINC02375864

 MMsINC code: MMs01250471
Type: Neutral
Formula: C25H28ClN5+2
SMILES:   Clc1ccc(cc1)Cc1c(C)c(c2[n+](c3c([nH]2)cccc3)c1NCCC[NH+](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+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.987 g/mol  logS: -6.94344  SlogP: 3.27737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315387  Sterimol/B1: 2.16678  Sterimol/B2: 6.51052  Sterimol/B3: 6.59777
  Sterimol/B4: 8.94204  Sterimol/L: 14.9271 
 
 Surface and Volume Properties
  Accessible surface: 713.363  Positive charged surface: 461.558  Negative charged surface: 251.805  Volume: 437.75
  Hydrophobic surface: 544.228  Hydrophilic surface: 169.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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


MMs01250472
ENAMINE-ZINC02375864