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CHEMBRIDGE-ZINC04745504

 MMsINC code: MMs00782568
Type: Tautomer
Formula: C18H27ClN2
SMILES:   Clc1ccc(cc1)CN1CCC(N2CCCCCC2)CC1
InChI:   InChI=1/C18H27ClN2/c19-17-7-5-16(6-8-17)15-20-13-9-18(10-14-20)21-11-3-1-2-4-12-21/h5-8,18H,1-4,9-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.881 g/mol  logS: -3.39681  SlogP: 4.4468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127095  Sterimol/B1: 3.01904  Sterimol/B2: 4.15192  Sterimol/B3: 4.92515
  Sterimol/B4: 5.33684  Sterimol/L: 16.3735 
 
 Surface and Volume Properties
  Accessible surface: 558.406  Positive charged surface: 389.451  Negative charged surface: 168.956  Volume: 317.5
  Hydrophobic surface: 551.486  Hydrophilic surface: 6.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00782567
CHEMBRIDGE-ZINC04745504