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CHEMBRIDGE-ZINC03003167

 MMsINC code: MMs00751070
Type: Neutral
Formula: C17H22N2O
SMILES:   O(CCCCn1ccnc1)c1ccc(cc1CC=C)C
InChI:   InChI=1/C17H22N2O/c1-3-6-16-13-15(2)7-8-17(16)20-12-5-4-10-19-11-9-18-14-19/h3,7-9,11,13-14H,1,4-6,10,12H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -3.76345  SlogP: 4.04559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437326  Sterimol/B1: 2.37259  Sterimol/B2: 3.30654  Sterimol/B3: 3.79385
  Sterimol/B4: 8.12058  Sterimol/L: 17.1994 
 
 Surface and Volume Properties
  Accessible surface: 581.197  Positive charged surface: 414.546  Negative charged surface: 166.651  Volume: 294.125
  Hydrophobic surface: 494.675  Hydrophilic surface: 86.522
 
 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.