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PUBCHEM-ZINC03740823

 MMsINC code: MMs03066546
Type: Neutral
Formula: C20H23ClN2O
SMILES:   Clc1c2[nH]c(-c3ccccc3OCC)c(c2ccc1)CCCCN
InChI:   InChI=1/C20H23ClN2O/c1-2-24-18-12-4-3-9-16(18)19-14(8-5-6-13-22)15-10-7-11-17(21)20(15)23-19/h3-4,7,9-12,23H,2,5-6,8,13,22H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.87 g/mol  logS: -5.31177  SlogP: 5.16837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.418014  Sterimol/B1: 2.16735  Sterimol/B2: 2.47529  Sterimol/B3: 8.74313
  Sterimol/B4: 9.82539  Sterimol/L: 13.1093 
 
 Surface and Volume Properties
  Accessible surface: 624.255  Positive charged surface: 391.66  Negative charged surface: 228.324  Volume: 344.125
  Hydrophobic surface: 515.921  Hydrophilic surface: 108.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03066547
PUBCHEM-ZINC03740823