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ASINEX-ZINC00135490

 MMsINC code: MMs00081025
Type: Neutral
Formula: C11H16N2
SMILES:   n1ccccc1NC1CCCCC1
InChI:   InChI=1/C11H16N2/c1-2-6-10(7-3-1)13-11-8-4-5-9-12-11/h4-5,8-10H,1-3,6-7H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.263 g/mol  logS: -1.7056  SlogP: 2.8262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927339  Sterimol/B1: 2.45156  Sterimol/B2: 2.66438  Sterimol/B3: 3.96748
  Sterimol/B4: 4.68577  Sterimol/L: 12.6004 
 
 Surface and Volume Properties
  Accessible surface: 395.272  Positive charged surface: 293.966  Negative charged surface: 101.306  Volume: 192.375
  Hydrophobic surface: 353.829  Hydrophilic surface: 41.443
 
 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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Ions/Tautomers related molecules


MMs00081026
ASINEX-ZINC00135490