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PUBCHEM-ZINC05114591

 MMsINC code: MMs03202813
Type: Neutral
Formula: C17H22N2O
SMILES:   O=C1NC2=C(C34N(CCCC3C(C=C(C4)C)C2)C)C=C1
InChI:   InChI=1/C17H22N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,8,12-13H,3-4,7,9-10H2,1-2H3,(H,18,20)/t12-,13+,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -2.17955  SlogP: 2.377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.7019  Sterimol/B1: 2.56386  Sterimol/B2: 3.84634  Sterimol/B3: 5.41292
  Sterimol/B4: 8.00418  Sterimol/L: 10.8963 
 
 Surface and Volume Properties
  Accessible surface: 461.192  Positive charged surface: 345.712  Negative charged surface: 115.48  Volume: 270.5
  Hydrophobic surface: 375.926  Hydrophilic surface: 85.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03202814
PUBCHEM-ZINC05114591