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PUBCHEM-ZINC05974849

 MMsINC code: MMs03470566
Type: Neutral
Formula: C19H17ClN2O
SMILES:   Clc1ccc(cc1)C1(OCCc2c1cccc2)Cn1ccnc1
InChI:   InChI=1/C19H17ClN2O/c20-17-7-5-16(6-8-17)19(13-22-11-10-21-14-22)18-4-2-1-3-15(18)9-12-23-19/h1-8,10-11,14H,9,12-13H2/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=100.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.811 g/mol  logS: -4.47971  SlogP: 4.63087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261433  Sterimol/B1: 2.8649  Sterimol/B2: 4.88453  Sterimol/B3: 5.23168
  Sterimol/B4: 6.53722  Sterimol/L: 12.1456 
 
 Surface and Volume Properties
  Accessible surface: 519.989  Positive charged surface: 308.445  Negative charged surface: 211.544  Volume: 306.5
  Hydrophobic surface: 483.967  Hydrophilic surface: 36.022
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.