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PUBCHEM-ZINC05907907

 MMsINC code: MMs03439565
Type: Neutral
Formula: C11H15Cl2N
SMILES:   Clc1cccc(Cl)c1CNC(CC)C
InChI:   InChI=1/C11H15Cl2N/c1-3-8(2)14-7-9-10(12)5-4-6-11(9)13/h4-6,8,14H,3,7H2,1-2H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.154 g/mol  logS: -3.45015  SlogP: 4.1479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839807  Sterimol/B1: 2.54202  Sterimol/B2: 2.77617  Sterimol/B3: 3.69281
  Sterimol/B4: 6.70121  Sterimol/L: 12.2743 
 
 Surface and Volume Properties
  Accessible surface: 427.83  Positive charged surface: 226.298  Negative charged surface: 201.532  Volume: 220.875
  Hydrophobic surface: 378.077  Hydrophilic surface: 49.753
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03439566
PUBCHEM-ZINC05907907