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PUBCHEM-ZINC00239841

 MMsINC code: MMs02644365
Type: Neutral
Formula: C17H18Cl2N2
SMILES:   Clc1ccc(cc1)CN1CCN(CC1)c1ccc(Cl)cc1
InChI:   InChI=1/C17H18Cl2N2/c18-15-3-1-14(2-4-15)13-20-9-11-21(12-10-20)17-7-5-16(19)6-8-17/h1-8H,9-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.251 g/mol  logS: -4.5955  SlogP: 4.582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887542  Sterimol/B1: 3.0105  Sterimol/B2: 3.63311  Sterimol/B3: 4.41004
  Sterimol/B4: 5.08904  Sterimol/L: 17.6381 
 
 Surface and Volume Properties
  Accessible surface: 551.953  Positive charged surface: 292.817  Negative charged surface: 259.136  Volume: 300.625
  Hydrophobic surface: 533.147  Hydrophilic surface: 18.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02644366
PUBCHEM-ZINC00239841