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CHEMBLOCK-ZINC02190177

 MMsINC code: MMs00530065
Type: Neutral
Formula: C28H32N2O2
SMILES:   O=C(NCc1ccc(cc1)C(C)C)c1cc(ccc1)C(=O)NCc1ccc(cc1)C(C)C
InChI:   InChI=1/C28H32N2O2/c1-19(2)23-12-8-21(9-13-23)17-29-27(31)25-6-5-7-26(16-25)28(32)30-18-22-10-14-24(15-11-22)20(3)4/h5-16,19-20H,17-18H2,1-4H3,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -8.22166  SlogP: 6.3262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020704  Sterimol/B1: 3.56788  Sterimol/B2: 4.09312  Sterimol/B3: 4.24635
  Sterimol/B4: 6.06682  Sterimol/L: 25.6688 
 
 Surface and Volume Properties
  Accessible surface: 817.604  Positive charged surface: 511.75  Negative charged surface: 305.854  Volume: 452.375
  Hydrophobic surface: 641.001  Hydrophilic surface: 176.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.