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CHEMDIV-ZINC06858058

 MMsINC code: MMs01047613
Type: Neutral
Formula: C23H25ClN2O2
SMILES:   Clc1ccccc1Cn1cc(c2c1cccc2)CCC(=O)NCC1OCCC1
InChI:   InChI=1/C23H25ClN2O2/c24-21-9-3-1-6-18(21)16-26-15-17(20-8-2-4-10-22(20)26)11-12-23(27)25-14-19-7-5-13-28-19/h1-4,6,8-10,15,19H,5,7,11-14,16H2,(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.918 g/mol  logS: -4.85552  SlogP: 4.83717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358422  Sterimol/B1: 3.00658  Sterimol/B2: 4.1845  Sterimol/B3: 4.97339
  Sterimol/B4: 6.39047  Sterimol/L: 20.5784 
 
 Surface and Volume Properties
  Accessible surface: 697.587  Positive charged surface: 441.782  Negative charged surface: 251.501  Volume: 385.75
  Hydrophobic surface: 621.767  Hydrophilic surface: 75.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.