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ASINEX-ZINC04488546

 MMsINC code: MMs00342287
Type: Neutral
Formula: C14H20Cl2N2O
SMILES:   Clc1c(cccc1Cl)CNCCCN1CCOCC1
InChI:   InChI=1/C14H20Cl2N2O/c15-13-4-1-3-12(14(13)16)11-17-5-2-6-18-7-9-19-10-8-18/h1,3-4,17H,2,5-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.233 g/mol  logS: -2.9851  SlogP: 3.0717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509225  Sterimol/B1: 2.20613  Sterimol/B2: 3.1108  Sterimol/B3: 5.03709
  Sterimol/B4: 5.54465  Sterimol/L: 16.8421 
 
 Surface and Volume Properties
  Accessible surface: 550.157  Positive charged surface: 366.629  Negative charged surface: 183.528  Volume: 285.625
  Hydrophobic surface: 514.943  Hydrophilic surface: 35.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00342288
ASINEX-ZINC04488546