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CHEMBRIDGE-ZINC04703434

 MMsINC code: MMs00778811
Type: Tautomer
Formula: C18H27ClN2
SMILES:   Clc1ccccc1CN1CCC(N2CCCCCC2)CC1
InChI:   InChI=1/C18H27ClN2/c19-18-8-4-3-7-16(18)15-20-13-9-17(10-14-20)21-11-5-1-2-6-12-21/h3-4,7-8,17H,1-2,5-6,9-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9323 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: 0.0941431  Sterimol/B1: 2.4152  Sterimol/B2: 3.27482  Sterimol/B3: 5.20948
  Sterimol/B4: 5.9229  Sterimol/L: 15.7949 
 
 Surface and Volume Properties
  Accessible surface: 547.375  Positive charged surface: 388.499  Negative charged surface: 158.876  Volume: 317.375
  Hydrophobic surface: 540.436  Hydrophilic surface: 6.939
 
 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:


MMs00778810
CHEMBRIDGE-ZINC04703434