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ASINEX-ZINC02193161

 MMsINC code: MMs00264872
Type: Tautomer
Formula: C9H15N
SMILES:   N(CC#C)C1CCCCC1
InChI:   InChI=1/C9H15N/c1-2-8-10-9-6-4-3-5-7-9/h1,9-10H,3-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.76778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.226 g/mol  logS: -1.74727  SlogP: 1.54191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108283  Sterimol/B1: 2.62591  Sterimol/B2: 3.4235  Sterimol/B3: 3.57823
  Sterimol/B4: 3.96064  Sterimol/L: 12.5965 
 
 Surface and Volume Properties
  Accessible surface: 366.148  Positive charged surface: 242.15  Negative charged surface: 123.998  Volume: 164.25
  Hydrophobic surface: 322.285  Hydrophilic surface: 43.863
 
 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:


MMs00264871
ASINEX-ZINC02193161