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APOLLO-ZINC02563898

 MMsINC code: MMs00053959
Type: Neutral
Formula: C10H14N2O
SMILES:   OCc1ccc(nc1)N1CCCC1
InChI:   InChI=1/C10H14N2O/c13-8-9-3-4-10(11-7-9)12-5-1-2-6-12/h3-4,7,13H,1-2,5-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.235 g/mol  logS: -0.68881  SlogP: 1.4405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714987  Sterimol/B1: 2.57135  Sterimol/B2: 2.73175  Sterimol/B3: 3.58266
  Sterimol/B4: 4.83221  Sterimol/L: 12.294 
 
 Surface and Volume Properties
  Accessible surface: 390.873  Positive charged surface: 310.692  Negative charged surface: 80.1818  Volume: 183.25
  Hydrophobic surface: 299.255  Hydrophilic surface: 91.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.