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CHEMDIV-ZINC06859891

 MMsINC code: MMs01048201
Type: Neutral
Formula: C17H15N3O2
SMILES:   o1nc(c2c1cccc2)CNC(=O)N1CCc2c1cccc2
InChI:   InChI=1/C17H15N3O2/c21-17(20-10-9-12-5-1-3-7-15(12)20)18-11-14-13-6-2-4-8-16(13)22-19-14/h1-8H,9-11H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -3.91992  SlogP: 3.36647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069144  Sterimol/B1: 3.60014  Sterimol/B2: 3.899  Sterimol/B3: 4.61792
  Sterimol/B4: 4.73313  Sterimol/L: 16.8501 
 
 Surface and Volume Properties
  Accessible surface: 536.51  Positive charged surface: 313.741  Negative charged surface: 218.955  Volume: 277.375
  Hydrophobic surface: 467.307  Hydrophilic surface: 69.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.