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ENAMINE-ZINC03242563

 MMsINC code: MMs01325701
Type: Neutral
Formula: C23H19N3O2
SMILES:   o1c(nnc1NC(=O)CC(c1ccccc1)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H19N3O2/c27-21(24-23-26-25-22(28-23)19-14-8-3-9-15-19)16-20(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,20H,16H2,(H,24,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.424 g/mol  logS: -7.50949  SlogP: 4.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605338  Sterimol/B1: 3.74223  Sterimol/B2: 4.17863  Sterimol/B3: 4.19221
  Sterimol/B4: 6.62666  Sterimol/L: 19.9246 
 
 Surface and Volume Properties
  Accessible surface: 663.358  Positive charged surface: 368.628  Negative charged surface: 294.73  Volume: 357.25
  Hydrophobic surface: 553.609  Hydrophilic surface: 109.749
 
 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.