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PUBCHEM-ZINC05408286

 MMsINC code: MMs03258768
Type: Neutral
Formula: C23H28N4O3
SMILES:   O(C)c1ccccc1NC(=O)N(C(C)C1=Nc2c(cccc2)C(=O)N1CC)CCC
InChI:   InChI=1/C23H28N4O3/c1-5-15-27(23(29)25-19-13-9-10-14-20(19)30-4)16(3)21-24-18-12-8-7-11-17(18)22(28)26(21)6-2/h7-14,16H,5-6,15H2,1-4H3,(H,25,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -5.0509  SlogP: 4.5335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146734  Sterimol/B1: 2.11344  Sterimol/B2: 3.70735  Sterimol/B3: 5.49849
  Sterimol/B4: 9.76643  Sterimol/L: 16.5968 
 
 Surface and Volume Properties
  Accessible surface: 683.221  Positive charged surface: 450.471  Negative charged surface: 232.749  Volume: 404.25
  Hydrophobic surface: 565.161  Hydrophilic surface: 118.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.