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PUBCHEM-ZINC03738970

 MMsINC code: MMs03065607
Type: Neutral
Formula: C20H21ClN2O2
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1cccc(OC)c1OCC
InChI:   InChI=1/C20H21ClN2O2/c1-3-25-20-14(5-4-6-17(20)24-2)18-19-13(9-10-22-18)15-11-12(21)7-8-16(15)23-19/h4-8,11,18,22-23H,3,9-10H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.853 g/mol  logS: -4.68223  SlogP: 4.55917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11307  Sterimol/B1: 2.23941  Sterimol/B2: 2.5357  Sterimol/B3: 5.50211
  Sterimol/B4: 7.86595  Sterimol/L: 17.4774 
 
 Surface and Volume Properties
  Accessible surface: 603.626  Positive charged surface: 392.355  Negative charged surface: 206.299  Volume: 339.75
  Hydrophobic surface: 539.188  Hydrophilic surface: 64.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03065608
PUBCHEM-ZINC03738970