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PUBCHEM-ZINC03687340

 MMsINC code: MMs03041962
Type: Neutral
Formula: C20H22Cl2N2O
SMILES:   Clc1cccc(Cl)c1-c1[nH]c2c(cc(OCC)cc2)c1CCCCN
InChI:   InChI=1/C20H22Cl2N2O/c1-2-25-13-9-10-18-15(12-13)14(6-3-4-11-23)20(24-18)19-16(21)7-5-8-17(19)22/h5,7-10,12,24H,2-4,6,11,23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.315 g/mol  logS: -6.04606  SlogP: 5.82177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718873  Sterimol/B1: 4.23055  Sterimol/B2: 4.79654  Sterimol/B3: 5.8877
  Sterimol/B4: 6.16596  Sterimol/L: 16.9723 
 
 Surface and Volume Properties
  Accessible surface: 643.27  Positive charged surface: 385.863  Negative charged surface: 253.674  Volume: 357.75
  Hydrophobic surface: 526.025  Hydrophilic surface: 117.245
 
 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


MMs03041963
PUBCHEM-ZINC03687340