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NCID-ZINC01733778

 MMsINC code: MMs02356162
Type: Neutral
Formula: C19H27ClN3+
SMILES:   Clc1cc2nccc(NC3CC([NH+](CC)CC)CCC3)c2cc1
InChI:   InChI=1/C19H26ClN3/c1-3-23(4-2)16-7-5-6-15(13-16)22-18-10-11-21-19-12-14(20)8-9-17(18)19/h8-12,15-16H,3-7,13H2,1-2H3,(H,21,22)/p+1/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.899 g/mol  logS: -3.98801  SlogP: 3.536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102479  Sterimol/B1: 2.32781  Sterimol/B2: 3.39077  Sterimol/B3: 4.87922
  Sterimol/B4: 7.50735  Sterimol/L: 16.6314 
 
 Surface and Volume Properties
  Accessible surface: 602.028  Positive charged surface: 398.416  Negative charged surface: 198.717  Volume: 344.25
  Hydrophobic surface: 524.963  Hydrophilic surface: 77.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs02356163
NCID-ZINC01733778