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PUBCHEM-ZINC05974448

 MMsINC code: MMs03470143
Type: Neutral
Formula: C20H19ClN2O
SMILES:   Clc1ccc(cc1)C(OC\C=C\c1ccccc1)Cn1ccnc1
InChI:   InChI=1/C20H19ClN2O/c21-19-10-8-18(9-11-19)20(15-23-13-12-22-16-23)24-14-4-7-17-5-2-1-3-6-17/h1-13,16,20H,14-15H2/b7-4+/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=79.6376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.838 g/mol  logS: -4.80166  SlogP: 5.3697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494427  Sterimol/B1: 3.10596  Sterimol/B2: 3.59946  Sterimol/B3: 3.9682
  Sterimol/B4: 7.93458  Sterimol/L: 17.168 
 
 Surface and Volume Properties
  Accessible surface: 608.93  Positive charged surface: 334.957  Negative charged surface: 273.974  Volume: 333.75
  Hydrophobic surface: 562.105  Hydrophilic surface: 46.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.