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ENAMINE-ZINC06651103

 MMsINC code: MMs01691941
Type: Neutral
Formula: C21H21N5O3
SMILES:   O(CC=C)c1ccc(cc1OC)\C=C\C(=O)\N=C(\Nc1[nH]c2c(n1)cccc2)/N
InChI:   InChI=1/C21H21N5O3/c1-3-12-29-17-10-8-14(13-18(17)28-2)9-11-19(27)25-20(22)26-21-23-15-6-4-5-7-16(15)24-21/h3-11,13H,1,12H2,2H3,(H4,22,23,24,25,26,27)/b11-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.431 g/mol  logS: -5.90841  SlogP: 3.1029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00633598  Sterimol/B1: 2.54461  Sterimol/B2: 2.71979  Sterimol/B3: 2.75912
  Sterimol/B4: 9.5069  Sterimol/L: 18.7367 
 
 Surface and Volume Properties
  Accessible surface: 701.847  Positive charged surface: 439.325  Negative charged surface: 262.521  Volume: 371.125
  Hydrophobic surface: 462.462  Hydrophilic surface: 239.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.