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PUBCHEM-ZINC03736142

 MMsINC code: MMs03063689
Type: Neutral
Formula: C24H21ClN2O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1ccccc1OCc1ccccc1
InChI:   InChI=1/C24H21ClN2O/c25-17-10-11-21-20(14-17)18-12-13-26-23(24(18)27-21)19-8-4-5-9-22(19)28-15-16-6-2-1-3-7-16/h1-11,14,23,26-27H,12-13,15H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.898 g/mol  logS: -6.07254  SlogP: 5.99727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261252  Sterimol/B1: 3.6001  Sterimol/B2: 3.62105  Sterimol/B3: 5.52468
  Sterimol/B4: 9.21854  Sterimol/L: 14.6141 
 
 Surface and Volume Properties
  Accessible surface: 651.24  Positive charged surface: 347.493  Negative charged surface: 298.271  Volume: 372.375
  Hydrophobic surface: 626.393  Hydrophilic surface: 24.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs03063690
PUBCHEM-ZINC03736142