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CHEMBRIDGE-ZINC01807496

 MMsINC code: MMs00698447
Type: Neutral
Formula: C21H26ClN4+
SMILES:   Clc1ccc(cc1)-c1nc(NCCC[NH+](CC)CC)c2c(n1)cccc2
InChI:   InChI=1/C21H25ClN4/c1-3-26(4-2)15-7-14-23-21-18-8-5-6-9-19(18)24-20(25-21)16-10-12-17(22)13-11-16/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.92 g/mol  logS: -6.39178  SlogP: 3.6769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434581  Sterimol/B1: 2.24419  Sterimol/B2: 5.61987  Sterimol/B3: 7.13914
  Sterimol/B4: 8.00799  Sterimol/L: 17.226 
 
 Surface and Volume Properties
  Accessible surface: 673.245  Positive charged surface: 414.839  Negative charged surface: 249.889  Volume: 377
  Hydrophobic surface: 564.592  Hydrophilic surface: 108.653
 
 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


MMs00698448
CHEMBRIDGE-ZINC01807496