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ASINEX-ZINC04992594

 MMsINC code: MMs00424682
Type: Tautomer
Formula: C11H16N2
SMILES:   NCc1cc2CCCN(c2cc1)C
InChI:   InChI=1/C11H16N2/c1-13-6-2-3-10-7-9(8-12)4-5-11(10)13/h4-5,7H,2-3,6,8,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -1.36285  SlogP: 1.79407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654857  Sterimol/B1: 2.27915  Sterimol/B2: 2.6616  Sterimol/B3: 3.07648
  Sterimol/B4: 6.27531  Sterimol/L: 11.9013 
 
 Surface and Volume Properties
  Accessible surface: 392.433  Positive charged surface: 317.654  Negative charged surface: 74.7795  Volume: 190.5
  Hydrophobic surface: 307.55  Hydrophilic surface: 84.883
 
 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:


MMs00424681
ASINEX-ZINC04992594