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ENAMINE-ZINC04485151

 MMsINC code: MMs01541341
Type: Tautomer
Formula: C21H20N4O3
SMILES:   O(C(=O)c1nc2n(c1)C=CC=C2)CC(=O)N(CCC#N)c1cc(cc(c1)C)C
InChI:   InChI=1/C21H20N4O3/c1-15-10-16(2)12-17(11-15)25(9-5-7-22)20(26)14-28-21(27)18-13-24-8-4-3-6-19(24)23-18/h3-4,6,8,10-13H,5,9,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.416 g/mol  logS: -4.24794  SlogP: 3.10112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705727  Sterimol/B1: 2.34595  Sterimol/B2: 2.43511  Sterimol/B3: 7.09723
  Sterimol/B4: 9.80897  Sterimol/L: 19.11 
 
 Surface and Volume Properties
  Accessible surface: 682.716  Positive charged surface: 391.773  Negative charged surface: 290.943  Volume: 362
  Hydrophobic surface: 492.425  Hydrophilic surface: 190.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01541340
ENAMINE-ZINC04485151