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NCID-ZINC01727298

 MMsINC code: MMs02350886
Type: Neutral
Formula: C22H27ClN3+
SMILES:   Clc1cc2nccc(NC(CCC[NH+](Cc3ccccc3)C)C)c2cc1
InChI:   InChI=1/C22H26ClN3/c1-17(7-6-14-26(2)16-18-8-4-3-5-9-18)25-21-12-13-24-22-15-19(23)10-11-20(21)22/h3-5,8-13,15,17H,6-7,14,16H2,1-2H3,(H,24,25)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.932 g/mol  logS: -4.87632  SlogP: 4.4501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101485  Sterimol/B1: 2.4198  Sterimol/B2: 3.20813  Sterimol/B3: 5.32812
  Sterimol/B4: 10.5591  Sterimol/L: 17.2173 
 
 Surface and Volume Properties
  Accessible surface: 679.237  Positive charged surface: 436.061  Negative charged surface: 238.268  Volume: 383.625
  Hydrophobic surface: 601.421  Hydrophilic surface: 77.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules


MMs02350887
NCID-ZINC01727298