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CHEMBRIDGE-ZINC03001561

 MMsINC code: MMs00750095
Type: Neutral
Formula: C34H26N4O2
SMILES:   O=C(Nc1cc(ccc1)C)c1c2c(ncc1-c1cnc3c(cccc3)c1C(=O)Nc1cc(ccc1)
C)cccc2
InChI:   InChI=1/C34H26N4O2/c1-21-9-7-11-23(17-21)37-33(39)31-25-13-3-5-15-29(25)35-19-27(31)28-20-36-30-16-6-4-14-26(30)32(28)34(40)38-24-12-8-10-22(2)18-24/h3-20H,1-2H3,(H,37,39)(H,38,40)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.608 g/mol  logS: -9.87616  SlogP: 7.57144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209884  Sterimol/B1: 4.73457  Sterimol/B2: 5.59075  Sterimol/B3: 7.64265
  Sterimol/B4: 8.4308  Sterimol/L: 18.3058 
 
 Surface and Volume Properties
  Accessible surface: 816.987  Positive charged surface: 464.222  Negative charged surface: 344.868  Volume: 508.75
  Hydrophobic surface: 737.517  Hydrophilic surface: 79.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.