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NCID-ZINC06040616

 MMsINC code: MMs02518927
Type: Neutral
Formula: C18H26Cl2N2
SMILES:   Clc1cc(ccc1Cl)CCNC1CCCCC1N1CCCC1
InChI:   InChI=1/C18H26Cl2N2/c19-15-8-7-14(13-16(15)20)9-10-21-17-5-1-2-6-18(17)22-11-3-4-12-22/h7-8,13,17-18,21H,1-6,9-12H2/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.326 g/mol  logS: -4.06162  SlogP: 4.53247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788378  Sterimol/B1: 2.78193  Sterimol/B2: 3.64835  Sterimol/B3: 4.01889
  Sterimol/B4: 7.32233  Sterimol/L: 16.2476 
 
 Surface and Volume Properties
  Accessible surface: 598.736  Positive charged surface: 371.606  Negative charged surface: 227.13  Volume: 335.25
  Hydrophobic surface: 593.722  Hydrophilic surface: 5.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02518928
NCID-ZINC06040616