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NCID-ZINC05105989

 MMsINC code: MMs02442176
Type: Neutral
Formula: C21H23Cl3N5+
SMILES:   Clc1cc(Nc2nc(NC3CCC[NH+](C3)CC)c3c(n2)cc(Cl)cc3)cc(Cl)c1
InChI:   InChI=1/C21H22Cl3N5/c1-2-29-7-3-4-16(12-29)25-20-18-6-5-13(22)11-19(18)27-21(28-20)26-17-9-14(23)8-15(24)10-17/h5-6,8-11,16H,2-4,7,12H2,1H3,(H2,25,26,27,28)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.809 g/mol  logS: -7.42016  SlogP: 4.8127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1051  Sterimol/B1: 2.26184  Sterimol/B2: 5.54736  Sterimol/B3: 6.45434
  Sterimol/B4: 9.99088  Sterimol/L: 16.3967 
 
 Surface and Volume Properties
  Accessible surface: 722.492  Positive charged surface: 374.942  Negative charged surface: 342.09  Volume: 403.625
  Hydrophobic surface: 623.456  Hydrophilic surface: 99.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02442177
NCID-ZINC05105989