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CHEMBRIDGE-ZINC04811008

 MMsINC code: MMs00789529
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.471 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: 0.0567422  Sterimol/B1: 2.24726  Sterimol/B2: 3.64424  Sterimol/B3: 4.31179
  Sterimol/B4: 6.62518  Sterimol/L: 18.6652 
 
 Surface and Volume Properties
  Accessible surface: 615.777  Positive charged surface: 307.495  Negative charged surface: 308.281  Volume: 325
  Hydrophobic surface: 519.459  Hydrophilic surface: 96.318
 
 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


MMs00789530
CHEMBRIDGE-ZINC04811008