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PUBCHEM-ZINC04902178

 MMsINC code: MMs03182464
Type: Neutral
Formula: C18H18N4O2
SMILES:   O1CCN(CC1)c1ccc(NC(=O)c2nc3n(c2)C=CC=C3)cc1
InChI:   InChI=1/C18H18N4O2/c23-18(16-13-22-8-2-1-3-17(22)20-16)19-14-4-6-15(7-5-14)21-9-11-24-12-10-21/h1-8,13H,9-12H2,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.368 g/mol  logS: -2.95752  SlogP: 2.4695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192441  Sterimol/B1: 2.81609  Sterimol/B2: 2.88067  Sterimol/B3: 3.55995
  Sterimol/B4: 4.63633  Sterimol/L: 19.2621 
 
 Surface and Volume Properties
  Accessible surface: 575.874  Positive charged surface: 379.69  Negative charged surface: 196.184  Volume: 305.375
  Hydrophobic surface: 473.569  Hydrophilic surface: 102.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.