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CHEMBLOCK-ZINC03627749

 MMsINC code: MMs00539158
Type: Neutral
Formula: C14H20N2O
SMILES:   O=C(N1CCCCC1)C(N)Cc1ccccc1
InChI:   InChI=1/C14H20N2O/c15-13(11-12-7-3-1-4-8-12)14(17)16-9-5-2-6-10-16/h1,3-4,7-8,13H,2,5-6,9-11,15H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -1.932  SlogP: 1.56887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745049  Sterimol/B1: 3.25832  Sterimol/B2: 3.26773  Sterimol/B3: 3.27096
  Sterimol/B4: 5.4931  Sterimol/L: 13.9434 
 
 Surface and Volume Properties
  Accessible surface: 463.184  Positive charged surface: 319.04  Negative charged surface: 144.144  Volume: 246.875
  Hydrophobic surface: 389.403  Hydrophilic surface: 73.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00539159
CHEMBLOCK-ZINC03627749