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PUBCHEM-ZINC00543434

 MMsINC code: MMs02701290
Type: Neutral
Formula: C19H21N3O2
SMILES:   O(C)c1cc(NC2=NC(=O)N3C(=C2)C2=C(CCCC2)CC3)ccc1
InChI:   InChI=1/C19H21N3O2/c1-24-15-7-4-6-14(11-15)20-18-12-17-16-8-3-2-5-13(16)9-10-22(17)19(23)21-18/h4,6-7,11-12H,2-3,5,8-10H2,1H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -4.3872  SlogP: 4.0994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041763  Sterimol/B1: 2.56253  Sterimol/B2: 3.27393  Sterimol/B3: 4.46769
  Sterimol/B4: 6.02703  Sterimol/L: 16.9767 
 
 Surface and Volume Properties
  Accessible surface: 576.152  Positive charged surface: 419.505  Negative charged surface: 156.647  Volume: 314
  Hydrophobic surface: 487.364  Hydrophilic surface: 88.788
 
 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.