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PUBCHEM-ZINC03728210

 MMsINC code: MMs03059732
Type: Neutral
Formula: C18H20ClFN2O
SMILES:   Clc1ccc(cc1)C(N1CCNCC1)c1cc(F)ccc1OC
InChI:   InChI=1/C18H20ClFN2O/c1-23-17-7-6-15(20)12-16(17)18(22-10-8-21-9-11-22)13-2-4-14(19)5-3-13/h2-7,12,18,21H,8-11H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.822 g/mol  logS: -4.01966  SlogP: 3.5778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291688  Sterimol/B1: 2.40014  Sterimol/B2: 4.27504  Sterimol/B3: 6.52426
  Sterimol/B4: 8.27641  Sterimol/L: 12.3691 
 
 Surface and Volume Properties
  Accessible surface: 552.843  Positive charged surface: 361.278  Negative charged surface: 191.564  Volume: 311
  Hydrophobic surface: 520.251  Hydrophilic surface: 32.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03059733
PUBCHEM-ZINC03728210