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CHEMSTAR-ZINC04515201

 MMsINC code: MMs01114155
Type: Neutral
Formula: C25H22N2O3
SMILES:   O(C)c1cc(ccc1OC)CC(=O)N\N=C\c1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C25H22N2O3/c1-29-23-12-11-17(13-24(23)30-2)14-25(28)27-26-16-22-20-9-5-3-7-18(20)15-19-8-4-6-10-21(19)22/h3-13,15-16H,14H2,1-2H3,(H,27,28)/b26-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -7.45614  SlogP: 4.70297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679649  Sterimol/B1: 2.80601  Sterimol/B2: 4.8432  Sterimol/B3: 6.70443
  Sterimol/B4: 6.82842  Sterimol/L: 20.0063 
 
 Surface and Volume Properties
  Accessible surface: 696.715  Positive charged surface: 459.005  Negative charged surface: 218.008  Volume: 390.375
  Hydrophobic surface: 613.827  Hydrophilic surface: 82.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.