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CHEMBRIDGE-ZINC04842787

 MMsINC code: MMs00800151
Type: Neutral
Formula: C17H14Cl2N2O
SMILES:   Clc1ccc(Cl)cc1-c1oc(cc1)CNCc1cccnc1
InChI:   InChI=1/C17H14Cl2N2O/c18-13-3-5-16(19)15(8-13)17-6-4-14(22-17)11-21-10-12-2-1-7-20-9-12/h1-9,21H,10-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.218 g/mol  logS: -5.25047  SlogP: 5.471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923634  Sterimol/B1: 2.46648  Sterimol/B2: 4.52751  Sterimol/B3: 5.02573
  Sterimol/B4: 6.46205  Sterimol/L: 16.6006 
 
 Surface and Volume Properties
  Accessible surface: 587.773  Positive charged surface: 319.344  Negative charged surface: 268.429  Volume: 299.75
  Hydrophobic surface: 535.936  Hydrophilic surface: 51.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00800152
CHEMBRIDGE-ZINC04842787