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IBS-ZINC00510307

 MMsINC code: MMs01743625
Type: Neutral
Formula: C10H14N2O
SMILES:   O=C(N1CCCC1)Cn1cccc1
InChI:   InChI=1/C10H14N2O/c13-10(12-7-3-4-8-12)9-11-5-1-2-6-11/h1-2,5-6H,3-4,7-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.235 g/mol  logS: -0.34107  SlogP: 1.3769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990831  Sterimol/B1: 3.03741  Sterimol/B2: 3.17529  Sterimol/B3: 3.79089
  Sterimol/B4: 3.98586  Sterimol/L: 12.5479 
 
 Surface and Volume Properties
  Accessible surface: 398.428  Positive charged surface: 277.008  Negative charged surface: 121.42  Volume: 186.375
  Hydrophobic surface: 338.404  Hydrophilic surface: 60.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.