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PUBCHEM-ZINC03872129

 MMsINC code: MMs03080997
Type: Neutral
Formula: C26H21N3O4
SMILES:   OC1(N=C2N(C=C(N=C2Cc2ccccc2)c2ccc(O)cc2)C1=O)Cc1ccc(O)cc1
InChI:   InChI=1/C26H21N3O4/c30-20-10-6-18(7-11-20)15-26(33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=136.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.471 g/mol  logS: -5.75728  SlogP: 3.26544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537572  Sterimol/B1: 2.097  Sterimol/B2: 3.59434  Sterimol/B3: 3.78928
  Sterimol/B4: 10.0429  Sterimol/L: 18.8182 
 
 Surface and Volume Properties
  Accessible surface: 709.74  Positive charged surface: 408.603  Negative charged surface: 301.136  Volume: 413.625
  Hydrophobic surface: 518.939  Hydrophilic surface: 190.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules


MMs03080998
PUBCHEM-ZINC03872129