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PUBCHEM-ZINC06228308

 MMsINC code: MMs03623300
Type: Neutral
Formula: C15H15Cl2N
SMILES:   Clc1cc(ccc1Cl)CNCCc1ccccc1
InChI:   InChI=1/C15H15Cl2N/c16-14-7-6-13(10-15(14)17)11-18-9-8-12-4-2-1-3-5-12/h1-7,10,18H,8-9,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9218 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: 0.0340719  Sterimol/B1: 2.82319  Sterimol/B2: 3.35367  Sterimol/B3: 3.71445
  Sterimol/B4: 4.64824  Sterimol/L: 17.562 
 
 Surface and Volume Properties
  Accessible surface: 530.919  Positive charged surface: 257.053  Negative charged surface: 273.867  Volume: 267.625
  Hydrophobic surface: 509.631  Hydrophilic surface: 21.288
 
 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


MMs03623301
PUBCHEM-ZINC06228308