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PUBCHEM-ZINC03224784

 MMsINC code: MMs03008614
Type: Neutral
Formula: C28H28N4O2
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)c1cn(nc1-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C28H28N4O2/c1-21-12-14-22(15-13-21)27-24(20-32(29-27)23-8-4-3-5-9-23)28(33)31-18-16-30(17-19-31)25-10-6-7-11-26(25)34-2/h3-15,20H,16-19H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.558 g/mol  logS: -6.369  SlogP: 4.81872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967875  Sterimol/B1: 2.04218  Sterimol/B2: 4.34883  Sterimol/B3: 4.79744
  Sterimol/B4: 14.0411  Sterimol/L: 16.6994 
 
 Surface and Volume Properties
  Accessible surface: 772.954  Positive charged surface: 492.596  Negative charged surface: 280.358  Volume: 449.25
  Hydrophobic surface: 708.461  Hydrophilic surface: 64.493
 
 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.