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ENAMINE-ZINC05966134

 MMsINC code: MMs01649017
Type: Neutral
Formula: C17H16Cl2N2O
SMILES:   Clc1ccc(Cl)cc1NC(=O)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C17H16Cl2N2O/c18-14-5-6-15(19)16(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)=95.0234 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: 0.0690108  Sterimol/B1: 3.12338  Sterimol/B2: 4.04518  Sterimol/B3: 4.45485
  Sterimol/B4: 6.26193  Sterimol/L: 15.7393 
 
 Surface and Volume Properties
  Accessible surface: 569.244  Positive charged surface: 290.532  Negative charged surface: 278.712  Volume: 299.375
  Hydrophobic surface: 535.052  Hydrophilic surface: 34.192
 
 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


MMs01649018
ENAMINE-ZINC05966134