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ASINEX-ZINC04992628

 MMsINC code: MMs00424746
Type: Tautomer
Formula: C13H19N
SMILES:   N1C(CC(=CC1CC=C)C=C)CC=C
InChI:   InChI=1/C13H19N/c1-4-7-12-9-11(6-3)10-13(14-12)8-5-2/h4-6,9,12-14H,1-3,7-8,10H2/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.40998  SlogP: 2.9815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908219  Sterimol/B1: 2.15585  Sterimol/B2: 2.19961  Sterimol/B3: 3.71171
  Sterimol/B4: 8.40729  Sterimol/L: 12.6637 
 
 Surface and Volume Properties
  Accessible surface: 438.864  Positive charged surface: 258.569  Negative charged surface: 180.295  Volume: 221.25
  Hydrophobic surface: 285.43  Hydrophilic surface: 153.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00424745
ASINEX-ZINC04992628