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PUBCHEM-ZINC03642971

 MMsINC code: MMs03032043
Type: Neutral
Formula: C19H22ClN3O
SMILES:   Clc1ccc(cc1)Cn1nc(OCCCN(C)C)c2c1cccc2
InChI:   InChI=1/C19H22ClN3O/c1-22(2)12-5-13-24-19-17-6-3-4-7-18(17)23(21-19)14-15-8-10-16(20)11-9-15/h3-4,6-11H,5,12-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.858 g/mol  logS: -4.5251  SlogP: 4.3349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502001  Sterimol/B1: 3.76391  Sterimol/B2: 4.45665  Sterimol/B3: 5.79882
  Sterimol/B4: 7.03462  Sterimol/L: 16.8125 
 
 Surface and Volume Properties
  Accessible surface: 636.625  Positive charged surface: 417.432  Negative charged surface: 214.108  Volume: 340.5
  Hydrophobic surface: 600.278  Hydrophilic surface: 36.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs03032044
PUBCHEM-ZINC03642971