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ACROSORGANICS-ZINC01683527

 MMsINC code: MMs00010841
Type: Tautomer
Formula: C9H13N
SMILES:   N(Cc1ccccc1)CC
InChI:   InChI=1/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.21 g/mol  logS: -1.45259  SlogP: 2.0625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924416  Sterimol/B1: 2.12568  Sterimol/B2: 3.63904  Sterimol/B3: 3.64221
  Sterimol/B4: 3.98077  Sterimol/L: 12.2983 
 
 Surface and Volume Properties
  Accessible surface: 364.637  Positive charged surface: 245.355  Negative charged surface: 119.282  Volume: 158.625
  Hydrophobic surface: 319.034  Hydrophilic surface: 45.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00010840
ACROSORGANICS-ZINC01683527