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CHEMBRIDGE-ZINC04703435

 MMsINC code: MMs00778813
Type: Tautomer
Formula: C18H27ClN2
SMILES:   Clc1cc(ccc1)CN1CCC(N2CCCCCC2)CC1
InChI:   InChI=1/C18H27ClN2/c19-17-7-5-6-16(14-17)15-20-12-8-18(9-13-20)21-10-3-1-2-4-11-21/h5-7,14,18H,1-4,8-13,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2288 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: 0.127335  Sterimol/B1: 2.45134  Sterimol/B2: 4.6232  Sterimol/B3: 5.17585
  Sterimol/B4: 5.40029  Sterimol/L: 15.4029 
 
 Surface and Volume Properties
  Accessible surface: 560.717  Positive charged surface: 387.105  Negative charged surface: 173.612  Volume: 317.875
  Hydrophobic surface: 553.771  Hydrophilic surface: 6.946
 
 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:


MMs00778812
CHEMBRIDGE-ZINC04703435