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PUBCHEM-ZINC04238230

 MMsINC code: MMs03105917
Type: Neutral
Formula: C26H27N5O3
SMILES:   O1CCCC1CN1c2nc(ncc2N=C(CCc2ccccc2)C1=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C26H27N5O3/c1-33-20-10-5-9-19(15-20)28-26-27-16-23-24(30-26)31(17-21-11-6-14-34-21)25(32)22(29-23)13-12-18-7-3-2-4-8-18/h2-5,7-10,15-16,21H,6,11-14,17H2,1H3,(H,27,28,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.534 g/mol  logS: -5.97833  SlogP: 4.45967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660979  Sterimol/B1: 2.20139  Sterimol/B2: 2.74058  Sterimol/B3: 5.10559
  Sterimol/B4: 12.5885  Sterimol/L: 19.9417 
 
 Surface and Volume Properties
  Accessible surface: 781.675  Positive charged surface: 567.045  Negative charged surface: 214.63  Volume: 440.875
  Hydrophobic surface: 692.304  Hydrophilic surface: 89.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.