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IBS-ZINC02291676

 MMsINC code: MMs01825191
Type: Neutral
Formula: C26H25N5O4
SMILES:   o1cccc1CNC(=O)c1c2nc3c(nc2n(CCc2cc(OC)c(OC)cc2)c1N)cccc3
InChI:   InChI=1/C26H25N5O4/c1-33-20-10-9-16(14-21(20)34-2)11-12-31-24(27)22(26(32)28-15-17-6-5-13-35-17)23-25(31)30-19-8-4-3-7-18(19)29-23/h3-10,13-14H,11-12,15,27H2,1-2H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.517 g/mol  logS: -6.17428  SlogP: 4.48237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679603  Sterimol/B1: 2.99694  Sterimol/B2: 4.41148  Sterimol/B3: 4.73937
  Sterimol/B4: 11.5999  Sterimol/L: 19.4691 
 
 Surface and Volume Properties
  Accessible surface: 809.199  Positive charged surface: 524.508  Negative charged surface: 284.691  Volume: 444.25
  Hydrophobic surface: 651.461  Hydrophilic surface: 157.738
 
 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.