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PUBCHEM-ZINC04189237

 MMsINC code: MMs03097668
Type: Neutral
Formula: C28H28N4O2
SMILES:   O(C)c1ccc(N2CCN(CC2)C(=O)c2n(nc(c2)-c2ccccc2)-c2ccc(cc2)C)cc
1
InChI:   InChI=1/C28H28N4O2/c1-21-8-10-24(11-9-21)32-27(20-26(29-32)22-6-4-3-5-7-22)28(33)31-18-16-30(17-19-31)23-12-14-25(34-2)15-13-23/h3-15,20H,16-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.558 g/mol  logS: -6.52192  SlogP: 4.81872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896261  Sterimol/B1: 2.10676  Sterimol/B2: 3.28286  Sterimol/B3: 5.61457
  Sterimol/B4: 13.9688  Sterimol/L: 18.5958 
 
 Surface and Volume Properties
  Accessible surface: 774.834  Positive charged surface: 504.578  Negative charged surface: 270.256  Volume: 446.875
  Hydrophobic surface: 716.367  Hydrophilic surface: 58.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.