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PUBCHEM-ZINC03736477

 MMsINC code: MMs03063966
Type: Ionized
Formula: C19H20ClN2O+
SMILES:   Clc1cc(C2[NH2+]CCc3c2[nH]c2c3cc(cc2)C)c(OC)cc1
InChI:   InChI=1/C19H19ClN2O/c1-11-3-5-16-14(9-11)13-7-8-21-18(19(13)22-16)15-10-12(20)4-6-17(15)23-2/h3-6,9-10,18,21-22H,7-8H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.835 g/mol  logS: -4.75417  SlogP: 3.44269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976813  Sterimol/B1: 3.83712  Sterimol/B2: 4.81823  Sterimol/B3: 5.26593
  Sterimol/B4: 5.53953  Sterimol/L: 15.6658 
 
 Surface and Volume Properties
  Accessible surface: 579.005  Positive charged surface: 379.687  Negative charged surface: 193.545  Volume: 318
  Hydrophobic surface: 526.745  Hydrophilic surface: 52.26
 
 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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MMs03063965
PUBCHEM-ZINC03736477