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PUBCHEM-ZINC00735607

 MMsINC code: MMs02734433
Type: Neutral
Formula: C33H28N4O2
SMILES:   O=C(NCc1cccnc1)c1cc(NC(=O)c2cc3c(cc2)cccc3)ccc1N1CCc2c(C1)cc
cc2
InChI:   InChI=1/C33H28N4O2/c38-32(27-12-11-24-7-1-3-9-26(24)18-27)36-29-13-14-31(37-17-15-25-8-2-4-10-28(25)22-37)30(19-29)33(39)35-21-23-6-5-16-34-20-23/h1-14,16,18-20H,15,17,21-22H2,(H,35,39)(H,36,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.613 g/mol  logS: -7.76782  SlogP: 6.51257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572976  Sterimol/B1: 3.84893  Sterimol/B2: 4.18858  Sterimol/B3: 4.35009
  Sterimol/B4: 9.79955  Sterimol/L: 22.7106 
 
 Surface and Volume Properties
  Accessible surface: 849.625  Positive charged surface: 525.51  Negative charged surface: 314.102  Volume: 499.75
  Hydrophobic surface: 762.846  Hydrophilic surface: 86.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.