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NCID-ZINC01590440

 MMsINC code: MMs02245392
Type: Neutral
Formula: C15H15Cl2N
SMILES:   Clc1ccc(cc1)CCNCc1ccc(Cl)cc1
InChI:   InChI=1/C15H15Cl2N/c16-14-5-1-12(2-6-14)9-10-18-11-13-3-7-15(17)8-4-13/h1-8,18H,9-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.198 g/mol  logS: -4.42333  SlogP: 4.59207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341133  Sterimol/B1: 2.44362  Sterimol/B2: 2.71543  Sterimol/B3: 3.44885
  Sterimol/B4: 4.81636  Sterimol/L: 18.7533 
 
 Surface and Volume Properties
  Accessible surface: 531.416  Positive charged surface: 254.488  Negative charged surface: 276.927  Volume: 266
  Hydrophobic surface: 510.205  Hydrophilic surface: 21.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02245393
NCID-ZINC01590440