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IBS-ZINC05347033

 MMsINC code: MMs01942291
Type: Neutral
Formula: C20H27ClN5+
SMILES:   Clc1ccccc1-c1c2n(nc1)C(NCC[NH+](C)C)=CC(=N2)C(C)(C)C
InChI:   InChI=1/C20H26ClN5/c1-20(2,3)17-12-18(22-10-11-25(4)5)26-19(24-17)15(13-23-26)14-8-6-7-9-16(14)21/h6-9,12-13,22H,10-11H2,1-5H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.924 g/mol  logS: -4.67178  SlogP: 2.8682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062001  Sterimol/B1: 2.54875  Sterimol/B2: 3.72936  Sterimol/B3: 4.88338
  Sterimol/B4: 9.13013  Sterimol/L: 18.5998 
 
 Surface and Volume Properties
  Accessible surface: 675.465  Positive charged surface: 482.901  Negative charged surface: 192.563  Volume: 377.375
  Hydrophobic surface: 540.123  Hydrophilic surface: 135.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01942292
IBS-ZINC05347033