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IBS-ZINC02254342

 MMsINC code: MMs01816025
Type: Neutral
Formula: C28H29N5O4
SMILES:   o1cccc1Cn1c2nc3c(nc2c(C(=O)NCCc2cc(OCC)c(OCC)cc2)c1N)cccc3
InChI:   InChI=1/C28H29N5O4/c1-3-35-22-12-11-18(16-23(22)36-4-2)13-14-30-28(34)24-25-27(32-21-10-6-5-9-20(21)31-25)33(26(24)29)17-19-8-7-15-37-19/h5-12,15-16H,3-4,13-14,17,29H2,1-2H3,(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.571 g/mol  logS: -6.8287  SlogP: 4.84427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424419  Sterimol/B1: 3.78637  Sterimol/B2: 4.48359  Sterimol/B3: 5.40254
  Sterimol/B4: 9.1846  Sterimol/L: 20.7096 
 
 Surface and Volume Properties
  Accessible surface: 877.843  Positive charged surface: 560.05  Negative charged surface: 317.793  Volume: 479.375
  Hydrophobic surface: 680.411  Hydrophilic surface: 197.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.