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PUBCHEM-ZINC04187521

 MMsINC code: MMs03097384
Type: Neutral
Formula: C31H35N5O4
SMILES:   O(C)c1ccc(NC(=O)N2CCC3(N(CN(CC(=O)NCCc4ccccc4)C3=O)c3ccccc3)
CC2)cc1
InChI:   InChI=1/C31H35N5O4/c1-40-27-14-12-25(13-15-27)33-30(39)34-20-17-31(18-21-34)29(38)35(23-36(31)26-10-6-3-7-11-26)22-28(37)32-19-16-24-8-4-2-5-9-24/h2-15H,16-23H2,1H3,(H,32,37)(H,33,39)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.652 g/mol  logS: -5.56957  SlogP: 3.72687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925472  Sterimol/B1: 3.39442  Sterimol/B2: 4.62898  Sterimol/B3: 5.31994
  Sterimol/B4: 10.0348  Sterimol/L: 23.4969 
 
 Surface and Volume Properties
  Accessible surface: 889.661  Positive charged surface: 592.138  Negative charged surface: 297.523  Volume: 521.875
  Hydrophobic surface: 774.06  Hydrophilic surface: 115.601
 
 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: 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.