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PUBCHEM-ZINC06258104

 MMsINC code: MMs03643792
Type: Ionized
Formula: C21H24ClN3+2
SMILES:   Clc1ccc(cc1)C([NH+]1CCC[NH2+]CC1)c1c2c(ncc1)cccc2
InChI:   InChI=1/C21H22ClN3/c22-17-8-6-16(7-9-17)21(25-14-3-11-23-13-15-25)19-10-12-24-20-5-2-1-4-18(19)20/h1-2,4-10,12,21,23H,3,11,13-15H2/p+2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.897 g/mol  logS: -4.41583  SlogP: 1.9251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24508  Sterimol/B1: 2.47303  Sterimol/B2: 4.1223  Sterimol/B3: 6.81779
  Sterimol/B4: 9.16194  Sterimol/L: 14.023 
 
 Surface and Volume Properties
  Accessible surface: 592.103  Positive charged surface: 391.879  Negative charged surface: 197.596  Volume: 356.625
  Hydrophobic surface: 510.497  Hydrophilic surface: 81.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: 1
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Parent related molecule:


MMs03643791
PUBCHEM-ZINC06258104