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PUBCHEM-ZINC03872129

 MMsINC code: MMs03080998
Type: Tautomer
Formula: C26H21N3O4
SMILES:   OC1(N=C/2N(CC(=N\C\2=C/c2ccccc2)c2ccc(O)cc2)C1=O)Cc1ccc(O)cc
1
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/h1-14,30-31,33H,15-16H2/b22-14-/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=153.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.471 g/mol  logS: -5.92906  SlogP: 3.11357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349544  Sterimol/B1: 2.91254  Sterimol/B2: 3.23936  Sterimol/B3: 3.5587
  Sterimol/B4: 10.4054  Sterimol/L: 19.0701 
 
 Surface and Volume Properties
  Accessible surface: 707.722  Positive charged surface: 402.161  Negative charged surface: 305.561  Volume: 409.375
  Hydrophobic surface: 511.288  Hydrophilic surface: 196.434
 
 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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Parent related molecule:


MMs03080997
PUBCHEM-ZINC03872129