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ENAMINE-ZINC05071086

 MMsINC code: MMs01582619
Type: Tautomer
Formula: C25H19N3O3
SMILES:   O(Cc1ccc(cc1)C(OC)=O)c1ccccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H19N3O3/c1-30-25(29)18-12-10-17(11-13-18)16-31-23-9-5-2-6-19(23)14-20(15-26)24-27-21-7-3-4-8-22(21)28-24/h2-14H,16H2,1H3,(H,27,28)/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.445 g/mol  logS: -6.47065  SlogP: 5.25908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568333  Sterimol/B1: 2.86154  Sterimol/B2: 3.68535  Sterimol/B3: 4.68143
  Sterimol/B4: 11.5625  Sterimol/L: 17.3425 
 
 Surface and Volume Properties
  Accessible surface: 729.507  Positive charged surface: 430.382  Negative charged surface: 299.126  Volume: 394
  Hydrophobic surface: 594.628  Hydrophilic surface: 134.879
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01582618
ENAMINE-ZINC05071086