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PUBCHEM-ZINC04688989

 MMsINC code: MMs03156885
Type: Neutral
Formula: C17H19Cl2N
SMILES:   Clc1cc(Cl)ccc1CNC(CCc1ccccc1)C
InChI:   InChI=1/C17H19Cl2N/c1-13(7-8-14-5-3-2-4-6-14)20-12-15-9-10-16(18)11-17(15)19/h2-6,9-11,13,20H,7-8,12H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.252 g/mol  logS: -4.95231  SlogP: 5.37067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935155  Sterimol/B1: 2.21796  Sterimol/B2: 3.26444  Sterimol/B3: 4.21221
  Sterimol/B4: 8.23947  Sterimol/L: 16.3915 
 
 Surface and Volume Properties
  Accessible surface: 565.98  Positive charged surface: 284.471  Negative charged surface: 281.508  Volume: 302
  Hydrophobic surface: 535.475  Hydrophilic surface: 30.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03156886
PUBCHEM-ZINC04688989