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PUBCHEM-ZINC03740832

 MMsINC code: MMs03066552
Type: Neutral
Formula: C22H27ClN2O2
SMILES:   Clc1c2[nH]c(-c3cc(OCC)c(OCC)cc3)c(c2ccc1)CCCCN
InChI:   InChI=1/C22H27ClN2O2/c1-3-26-19-12-11-15(14-20(19)27-4-2)21-16(8-5-6-13-24)17-9-7-10-18(23)22(17)25-21/h7,9-12,14,25H,3-6,8,13,24H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.923 g/mol  logS: -5.68936  SlogP: 5.56707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196321  Sterimol/B1: 2.63646  Sterimol/B2: 5.97706  Sterimol/B3: 6.50737
  Sterimol/B4: 8.48651  Sterimol/L: 16.492 
 
 Surface and Volume Properties
  Accessible surface: 714.282  Positive charged surface: 470.687  Negative charged surface: 238.64  Volume: 384
  Hydrophobic surface: 571.456  Hydrophilic surface: 142.826
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03066553
PUBCHEM-ZINC03740832