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PUBCHEM-ZINC03870903

 MMsINC code: MMs03080032
Type: Neutral
Formula: C28H28N4O3
SMILES:   O=C(C1CCN(CC1)C(=O)C(NC(=O)c1cc(ccc1)C(N)=N)c1ccccc1)c1ccccc
1
InChI:   InChI=1/C28H28N4O3/c29-26(30)22-12-7-13-23(18-22)27(34)31-24(19-8-3-1-4-9-19)28(35)32-16-14-21(15-17-32)25(33)20-10-5-2-6-11-20/h1-13,18,21,24H,14-17H2,(H3,29,30)(H,31,34)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.557 g/mol  logS: -6.22648  SlogP: 3.65877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983416  Sterimol/B1: 2.50398  Sterimol/B2: 3.54599  Sterimol/B3: 5.95087
  Sterimol/B4: 10.0179  Sterimol/L: 21.227 
 
 Surface and Volume Properties
  Accessible surface: 778.804  Positive charged surface: 445.973  Negative charged surface: 332.83  Volume: 454.875
  Hydrophobic surface: 580.958  Hydrophilic surface: 197.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03080033
PUBCHEM-ZINC03870903