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PUBCHEM-ZINC03740812

 MMsINC code: MMs03066530
Type: Neutral
Formula: C19H19ClN2O2
SMILES:   Clc1c2[nH]c(-c3cc4OCOc4cc3)c(c2ccc1)CCCCN
InChI:   InChI=1/C19H19ClN2O2/c20-15-6-3-5-14-13(4-1-2-9-21)18(22-19(14)15)12-7-8-16-17(10-12)24-11-23-16/h3,5-8,10,22H,1-2,4,9,11,21H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.826 g/mol  logS: -4.88928  SlogP: 4.49837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120174  Sterimol/B1: 2.73783  Sterimol/B2: 4.5785  Sterimol/B3: 5.57704
  Sterimol/B4: 8.40635  Sterimol/L: 15.1853 
 
 Surface and Volume Properties
  Accessible surface: 593.689  Positive charged surface: 369.641  Negative charged surface: 219.2  Volume: 319.875
  Hydrophobic surface: 453.198  Hydrophilic surface: 140.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03066531
PUBCHEM-ZINC03740812