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PUBCHEM-ZINC03143423

 MMsINC code: MMs03000932
Type: Neutral
Formula: C28H30N4O4
SMILES:   Oc1ccc(O)cc1C(NNC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc(N(CC)CC)cc1
)=C
InChI:   InChI=1/C28H30N4O4/c1-4-32(5-2)22-13-11-20(12-14-22)17-25(29-27(35)21-9-7-6-8-10-21)28(36)31-30-19(3)24-18-23(33)15-16-26(24)34/h6-18,30,33-34H,3-5H2,1-2H3,(H,29,35)(H,31,36)/b25-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.572 g/mol  logS: -5.92775  SlogP: 4.0066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0411978  Sterimol/B1: 2.53307  Sterimol/B2: 3.25591  Sterimol/B3: 5.2931
  Sterimol/B4: 9.4084  Sterimol/L: 21.2171 
 
 Surface and Volume Properties
  Accessible surface: 813.692  Positive charged surface: 485.641  Negative charged surface: 328.051  Volume: 473.625
  Hydrophobic surface: 558.697  Hydrophilic surface: 254.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.