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CHEMBRIDGE-ZINC04980746

 MMsINC code: MMs00818089
Type: Neutral
Formula: C21H27ClN3+
SMILES:   Clc1cc(N2CC[NH+](CC2)C\C=C\c2ccc(N(C)C)cc2)ccc1
InChI:   InChI=1/C21H26ClN3/c1-23(2)20-10-8-18(9-11-20)5-4-12-24-13-15-25(16-14-24)21-7-3-6-19(22)17-21/h3-11,17H,12-16H2,1-2H3/p+1/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.921 g/mol  logS: -4.27005  SlogP: 2.8243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524798  Sterimol/B1: 3.25359  Sterimol/B2: 3.89875  Sterimol/B3: 4.59605
  Sterimol/B4: 5.49737  Sterimol/L: 21.6764 
 
 Surface and Volume Properties
  Accessible surface: 671.585  Positive charged surface: 473.586  Negative charged surface: 197.999  Volume: 373.25
  Hydrophobic surface: 627.249  Hydrophilic surface: 44.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00818090
CHEMBRIDGE-ZINC04980746