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PUBCHEM-ZINC03736685

 MMsINC code: MMs03064111
Type: Neutral
Formula: C20H21ClN2O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(ccc1OC)CC
InChI:   InChI=1/C20H21ClN2O/c1-3-12-4-7-18(24-2)16(10-12)19-20-14(8-9-22-19)15-11-13(21)5-6-17(15)23-20/h4-7,10-11,19,22-23H,3,8-9H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.854 g/mol  logS: -5.29378  SlogP: 4.72284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2037  Sterimol/B1: 3.05604  Sterimol/B2: 3.10089  Sterimol/B3: 5.57778
  Sterimol/B4: 7.55734  Sterimol/L: 15.9176 
 
 Surface and Volume Properties
  Accessible surface: 592.256  Positive charged surface: 372.579  Negative charged surface: 214.212  Volume: 329.5
  Hydrophobic surface: 543.961  Hydrophilic surface: 48.295
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03064112
PUBCHEM-ZINC03736685