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CHEMDIV-ZINC00938493

 MMsINC code: MMs00859328
Type: Neutral
Formula: C28H28N4O4
SMILES:   O(CC(O)Cn1nnc2c1cccc2)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(cc2)C)c
c1
InChI:   InChI=1/C28H28N4O4/c1-4-35-28(34)27-19(3)32(20-11-9-18(2)10-12-20)25-14-13-22(15-23(25)27)36-17-21(33)16-31-26-8-6-5-7-24(26)29-30-31/h5-15,21,33H,4,16-17H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.556 g/mol  logS: -6.19687  SlogP: 4.87504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424002  Sterimol/B1: 2.53788  Sterimol/B2: 3.41147  Sterimol/B3: 5.19523
  Sterimol/B4: 13.4418  Sterimol/L: 21.5478 
 
 Surface and Volume Properties
  Accessible surface: 826.135  Positive charged surface: 480.974  Negative charged surface: 339.461  Volume: 468.5
  Hydrophobic surface: 670.896  Hydrophilic surface: 155.239
 
 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: 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.