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NCID-ZINC01703251

 MMsINC code: MMs02332364
Type: Neutral
Formula: C28H22N4O4
SMILES:   O(C)c1cc(NC(=O)c2ccc(cc2)C(=O)Nc2cc(OC)cc3c2nccc3)c2ncccc2c1
InChI:   InChI=1/C28H22N4O4/c1-35-21-13-19-5-3-11-29-25(19)23(15-21)31-27(33)17-7-9-18(10-8-17)28(34)32-24-16-22(36-2)14-20-6-4-12-30-26(20)24/h3-16H,1-2H3,(H,31,33)(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.508 g/mol  logS: -6.6027  SlogP: 5.3048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248521  Sterimol/B1: 2.38293  Sterimol/B2: 2.72647  Sterimol/B3: 4.994
  Sterimol/B4: 7.58962  Sterimol/L: 22.0248 
 
 Surface and Volume Properties
  Accessible surface: 783.676  Positive charged surface: 523.47  Negative charged surface: 249.515  Volume: 444.5
  Hydrophobic surface: 667.466  Hydrophilic surface: 116.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.