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CHEMDIV-ZINC05011299

 MMsINC code: MMs00978858
Type: Neutral
Formula: C18H16Cl2N2O
SMILES:   Clc1cc(ccc1)C1N2C(CCC2)C(=O)N1c1cc(Cl)ccc1
InChI:   InChI=1/C18H16Cl2N2O/c19-13-5-1-4-12(10-13)17-21-9-3-8-16(21)18(23)22(17)15-7-2-6-14(20)11-15/h1-2,4-7,10-11,16-17H,3,8-9H2/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.245 g/mol  logS: -5.1973  SlogP: 4.5987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197299  Sterimol/B1: 2.9821  Sterimol/B2: 3.82406  Sterimol/B3: 5.08608
  Sterimol/B4: 8.03494  Sterimol/L: 12.3462 
 
 Surface and Volume Properties
  Accessible surface: 543.536  Positive charged surface: 255.129  Negative charged surface: 288.407  Volume: 309.375
  Hydrophobic surface: 517.487  Hydrophilic surface: 26.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.