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NCID-ZINC05840754

 MMsINC code: MMs02505532
Type: Neutral
Formula: C30H29N3O6
SMILES:   O(c1nc2c(nc1-c1ccccc1)cccc2)c1ccc(cc1)C(=O)NC(CCC(OCC)=O)C(O
CC)=O
InChI:   InChI=1/C30H29N3O6/c1-3-37-26(34)19-18-25(30(36)38-4-2)32-28(35)21-14-16-22(17-15-21)39-29-27(20-10-6-5-7-11-20)31-23-12-8-9-13-24(23)33-29/h5-17,25H,3-4,18-19H2,1-2H3,(H,32,35)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.577 g/mol  logS: -6.87381  SlogP: 5.0939  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0300727  Sterimol/B1: 2.05285  Sterimol/B2: 3.02491  Sterimol/B3: 4.67021
  Sterimol/B4: 13.2026  Sterimol/L: 19.7063 
 
 Surface and Volume Properties
  Accessible surface: 912.299  Positive charged surface: 569.18  Negative charged surface: 338.735  Volume: 503.25
  Hydrophobic surface: 731.744  Hydrophilic surface: 180.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.