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PUBCHEM-ZINC02103527

 MMsINC code: MMs02872777
Type: Neutral
Formula: C31H25N5O2
SMILES:   O=C(Nc1ccc(cc1)C(NNC(=O)c1cc(nc2c1cccc2)-c1cc(ccc1)C)=C)c1cc
ncc1
InChI:   InChI=1/C31H25N5O2/c1-20-6-5-7-24(18-20)29-19-27(26-8-3-4-9-28(26)34-29)31(38)36-35-21(2)22-10-12-25(13-11-22)33-30(37)23-14-16-32-17-15-23/h3-19,35H,2H2,1H3,(H,33,37)(H,36,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.574 g/mol  logS: -7.72747  SlogP: 5.76282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00648591  Sterimol/B1: 2.69715  Sterimol/B2: 2.99912  Sterimol/B3: 3.60526
  Sterimol/B4: 9.74861  Sterimol/L: 25.0573 
 
 Surface and Volume Properties
  Accessible surface: 837.158  Positive charged surface: 464.361  Negative charged surface: 362.806  Volume: 484.125
  Hydrophobic surface: 682.016  Hydrophilic surface: 155.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.