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CHEMDIV-ZINC04734283

 MMsINC code: MMs00946201
Type: Neutral
Formula: C28H28N4O3
SMILES:   O(C)c1ccc(N2CCN(CC2)C(=O)c2c3c(cccc3)c(nc2)Nc2ccc(OC)cc2)cc1
InChI:   InChI=1/C28H28N4O3/c1-34-22-11-7-20(8-12-22)30-27-25-6-4-3-5-24(25)26(19-29-27)28(33)32-17-15-31(16-18-32)21-9-13-23(35-2)14-10-21/h3-14,19H,15-18H2,1-2H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.557 g/mol  logS: -5.94769  SlogP: 4.958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851593  Sterimol/B1: 2.39022  Sterimol/B2: 4.18224  Sterimol/B3: 5.03307
  Sterimol/B4: 11.3295  Sterimol/L: 20.9236 
 
 Surface and Volume Properties
  Accessible surface: 774.164  Positive charged surface: 538.214  Negative charged surface: 227.869  Volume: 454
  Hydrophobic surface: 697.319  Hydrophilic surface: 76.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.