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PUBCHEM-ZINC03301592

 MMsINC code: MMs03011357
Type: Neutral
Formula: C32H31N3O4
SMILES:   O=C1N(c2c(N=C1CCC(OCC(=O)c1c3c(n(C)c1-c1ccccc1)cccc3)=O)cccc
2)CCCC
InChI:   InChI=1/C32H31N3O4/c1-3-4-20-35-27-17-11-9-15-24(27)33-25(32(35)38)18-19-29(37)39-21-28(36)30-23-14-8-10-16-26(23)34(2)31(30)22-12-6-5-7-13-22/h5-17H,3-4,18-21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.617 g/mol  logS: -7.98001  SlogP: 6.63  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0174486  Sterimol/B1: 2.06813  Sterimol/B2: 4.69479  Sterimol/B3: 4.74202
  Sterimol/B4: 9.0357  Sterimol/L: 22.9805 
 
 Surface and Volume Properties
  Accessible surface: 872.955  Positive charged surface: 550.189  Negative charged surface: 317.269  Volume: 507.5
  Hydrophobic surface: 749.386  Hydrophilic surface: 123.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.