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PUBCHEM-ZINC06546557

 MMsINC code: MMs03789806
Type: Tautomer
Formula: C25H22N2O4
SMILES:   O(C)c1cc(ccc1)/C(/O)=C\1/C(N(Cc2ccncc2)C(=O)C/1=O)c1ccc(cc1)
C
InChI:   InChI=1/C25H22N2O4/c1-16-6-8-18(9-7-16)22-21(23(28)19-4-3-5-20(14-19)31-2)24(29)25(30)27(22)15-17-10-12-26-13-11-17/h3-14,22,28H,15H2,1-2H3/b23-21-/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.89666  SlogP: 4.38242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148404  Sterimol/B1: 2.03463  Sterimol/B2: 3.15786  Sterimol/B3: 5.08291
  Sterimol/B4: 9.74608  Sterimol/L: 15.8057 
 
 Surface and Volume Properties
  Accessible surface: 612.331  Positive charged surface: 420.522  Negative charged surface: 191.809  Volume: 393.375
  Hydrophobic surface: 466.004  Hydrophilic surface: 146.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03789805
PUBCHEM-ZINC06546557