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PUBCHEM-ZINC02493375

 MMsINC code: MMs02889420
Type: Neutral
Formula: C13H16N2O
SMILES:   O(CCCCn1ccnc1)c1ccccc1
InChI:   InChI=1/C13H16N2O/c1-2-6-13(7-3-1)16-11-5-4-9-15-10-8-14-12-15/h1-3,6-8,10,12H,4-5,9,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.284 g/mol  logS: -2.13137  SlogP: 3.0087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391554  Sterimol/B1: 3.30863  Sterimol/B2: 3.50126  Sterimol/B3: 3.69849
  Sterimol/B4: 4.56613  Sterimol/L: 16.1323 
 
 Surface and Volume Properties
  Accessible surface: 479.795  Positive charged surface: 336.94  Negative charged surface: 142.855  Volume: 228.375
  Hydrophobic surface: 438.134  Hydrophilic surface: 41.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.