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ACROSORGANICS-ZINC01711250

 MMsINC code: MMs00011532
Type: Tautomer
Formula: C11H17N
SMILES:   N(Cc1ccccc1)CCCC
InChI:   InChI=1/C11H17N/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.264 g/mol  logS: -2.16958  SlogP: 2.8427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706223  Sterimol/B1: 2.14695  Sterimol/B2: 3.60591  Sterimol/B3: 3.6775
  Sterimol/B4: 4.11363  Sterimol/L: 14.6682 
 
 Surface and Volume Properties
  Accessible surface: 420.589  Positive charged surface: 296.567  Negative charged surface: 124.022  Volume: 193.375
  Hydrophobic surface: 376.643  Hydrophilic surface: 43.946
 
 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:


MMs00011531
ACROSORGANICS-ZINC01711250