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ENAMINE-ZINC07063677

 MMsINC code: MMs01722243
Type: Neutral
Formula: C22H19N5O3
SMILES:   O=C1N(CC(=O)Nc2nc(ccn2)C)C(=O)NC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H19N5O3/c1-15-12-13-23-20(24-15)25-18(28)14-27-19(29)22(26-21(27)30,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13H,14H2,1H3,(H,26,30)(H,23,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.426 g/mol  logS: -5.38471  SlogP: 2.53062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084513  Sterimol/B1: 3.55422  Sterimol/B2: 3.7712  Sterimol/B3: 5.04764
  Sterimol/B4: 7.36114  Sterimol/L: 18.4926 
 
 Surface and Volume Properties
  Accessible surface: 663.318  Positive charged surface: 399.094  Negative charged surface: 264.224  Volume: 369.375
  Hydrophobic surface: 517.056  Hydrophilic surface: 146.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.