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PUBCHEM-ZINC01851731

 MMsINC code: MMs02825978
Type: Neutral
Formula: C19H21ClN2O
SMILES:   Clc1ccc(cc1)C(O)(CCN(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H21ClN2O/c1-22(2)12-11-19(23,14-7-9-15(20)10-8-14)17-13-21-18-6-4-3-5-16(17)18/h3-10,13,21,23H,11-12H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.843 g/mol  logS: -4.04765  SlogP: 4.3204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314666  Sterimol/B1: 2.15833  Sterimol/B2: 4.65597  Sterimol/B3: 4.87214
  Sterimol/B4: 10.1926  Sterimol/L: 13.4779 
 
 Surface and Volume Properties
  Accessible surface: 561.489  Positive charged surface: 342.214  Negative charged surface: 215.674  Volume: 321
  Hydrophobic surface: 492.464  Hydrophilic surface: 69.025
 
 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


MMs02825979
PUBCHEM-ZINC01851731