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IBS-ZINC02339196

 MMsINC code: MMs01836779
Type: Neutral
Formula: C28H30N4O5
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)c1nc2CC(CC(=O)c2cn1)c1cc(OC)c(OC)c
c1
InChI:   InChI=1/C28H30N4O5/c1-34-24-6-4-19(14-26(24)35-2)20-12-22-21(23(33)13-20)15-29-28(30-22)32-9-7-31(8-10-32)16-18-3-5-25-27(11-18)37-17-36-25/h3-6,11,14-15,20H,7-10,12-13,16-17H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.571 g/mol  logS: -4.91493  SlogP: 3.72377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685662  Sterimol/B1: 2.29535  Sterimol/B2: 4.32024  Sterimol/B3: 7.02615
  Sterimol/B4: 7.12231  Sterimol/L: 22.634 
 
 Surface and Volume Properties
  Accessible surface: 822.885  Positive charged surface: 645.114  Negative charged surface: 177.771  Volume: 472.5
  Hydrophobic surface: 671.043  Hydrophilic surface: 151.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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


MMs01836780
IBS-ZINC02339196