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CHEMBRIDGE-ZINC04811009

 MMsINC code: MMs00789531
Type: Neutral
Formula: C18H19Cl2NO
SMILES:   Clc1cc(cc(Cl)c1OCC=C)CNC(C)c1ccccc1
InChI:   InChI=1/C18H19Cl2NO/c1-3-9-22-18-16(19)10-14(11-17(18)20)12-21-13(2)15-7-5-4-6-8-15/h3-8,10-11,13,21H,1,9,12H2,2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.262 g/mol  logS: -5.23568  SlogP: 5.7709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611388  Sterimol/B1: 2.25924  Sterimol/B2: 3.75187  Sterimol/B3: 3.94553
  Sterimol/B4: 6.58236  Sterimol/L: 18.4656 
 
 Surface and Volume Properties
  Accessible surface: 611.068  Positive charged surface: 305.007  Negative charged surface: 306.061  Volume: 324.5
  Hydrophobic surface: 517.393  Hydrophilic surface: 93.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00789532
CHEMBRIDGE-ZINC04811009