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ENAMINE-ZINC06849167

 MMsINC code: MMs01705233
Type: Neutral
Formula: C17H16Cl2N2O
SMILES:   Clc1cc(Cl)ccc1NC(=O)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C17H16Cl2N2O/c18-14-5-6-16(15(19)9-14)20-17(22)11-21-8-7-12-3-1-2-4-13(12)10-21/h1-6,9H,7-8,10-11H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.234 g/mol  logS: -4.90521  SlogP: 4.25657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645018  Sterimol/B1: 3.14832  Sterimol/B2: 3.46863  Sterimol/B3: 4.10704
  Sterimol/B4: 6.29415  Sterimol/L: 16.6981 
 
 Surface and Volume Properties
  Accessible surface: 569.808  Positive charged surface: 291.431  Negative charged surface: 278.377  Volume: 300.5
  Hydrophobic surface: 535.803  Hydrophilic surface: 34.005
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01705234
ENAMINE-ZINC06849167