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CHEMBRIDGE-ZINC03876762

 MMsINC code: MMs00755374
Type: Neutral
Formula: C18H26N2O
SMILES:   O(CCCCCCn1ccnc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C18H26N2O/c1-15-12-16(2)18(17(3)13-15)21-11-7-5-4-6-9-20-10-8-19-14-20/h8,10,12-14H,4-7,9,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.419 g/mol  logS: -3.32977  SlogP: 4.71416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404508  Sterimol/B1: 2.26623  Sterimol/B2: 4.42442  Sterimol/B3: 4.61772
  Sterimol/B4: 4.87613  Sterimol/L: 19.7455 
 
 Surface and Volume Properties
  Accessible surface: 607.165  Positive charged surface: 444.937  Negative charged surface: 162.229  Volume: 316.875
  Hydrophobic surface: 567.803  Hydrophilic surface: 39.362
 
 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.