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PHARMEK-ZINC01242598

 MMsINC code: MMs02618832
Type: Neutral
Formula: C31H28N4O6
SMILES:   O(C)c1cc2[nH]c(C(OC)=O)c(NC(=O)CN3CCc4c(cccc4)C3CN3C(=O)c4c(
cccc4)C3=O)c2cc1
InChI:   InChI=1/C31H28N4O6/c1-40-19-11-12-23-24(15-19)32-28(31(39)41-2)27(23)33-26(36)17-34-14-13-18-7-3-4-8-20(18)25(34)16-35-29(37)21-9-5-6-10-22(21)30(35)38/h3-12,15,25,32H,13-14,16-17H2,1-2H3,(H,33,36)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.587 g/mol  logS: -6.65575  SlogP: 3.89267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151464  Sterimol/B1: 2.44518  Sterimol/B2: 3.50849  Sterimol/B3: 5.68693
  Sterimol/B4: 11.6994  Sterimol/L: 17.9574 
 
 Surface and Volume Properties
  Accessible surface: 782.321  Positive charged surface: 547.464  Negative charged surface: 230.385  Volume: 503.125
  Hydrophobic surface: 658.512  Hydrophilic surface: 123.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02618833
PHARMEK-ZINC01242598