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CHEMSTAR-ZINC04109212

MMsINC code: MMs01103640

Type: Neutral
Formula: C25H19NO4
SMILES:   O1c2c(c3OC(=O)C=Cc3cc2)\C(=C/Nc2cc3c(cc2)cccc3)\C(=O)C1(C)C
InChI:   InChI=1/C25H19NO4/c1-25(2)24(28)19(14-26-18-10-7-15-5-3-4-6-17(15)13-18)22-20(30-25)11-8-16-9-12-21(27)29-23(16)22/h3-14,26H,1-2H3/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=152.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.43 g/mol  logS: -7.68039  SlogP: 4.9651  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0262062  Sterimol/B1: 2.14684  Sterimol/B2: 2.49685  Sterimol/B3: 4.10986
  Sterimol/B4: 10.838  Sterimol/L: 17.0037 
 
 Surface and Volume Properties
  Accessible surface: 630.628  Positive charged surface: 335.658  Negative charged surface: 284.891  Volume: 371.75
  Hydrophobic surface: 518.719  Hydrophilic surface: 111.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0

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Ions/Tautomers related molecules


MMs01103641
CHEMSTAR-ZINC04109212