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PUBCHEM-ZINC04680386

 MMsINC code: MMs03154773
Type: Neutral
Formula: C24H28N4O3
SMILES:   O=C(NNC(=O)CCC(=O)NCCc1ccccc1)Cc1c2cc(ccc2[nH]c1C)C
InChI:   InChI=1/C24H28N4O3/c1-16-8-9-21-20(14-16)19(17(2)26-21)15-24(31)28-27-23(30)11-10-22(29)25-13-12-18-6-4-3-5-7-18/h3-9,14,26H,10-13,15H2,1-2H3,(H,25,29)(H,27,30)(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.71996  SlogP: 2.61368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248447  Sterimol/B1: 2.04093  Sterimol/B2: 3.44696  Sterimol/B3: 3.89247
  Sterimol/B4: 9.47126  Sterimol/L: 24.2923 
 
 Surface and Volume Properties
  Accessible surface: 788.767  Positive charged surface: 503.995  Negative charged surface: 280.834  Volume: 415.75
  Hydrophobic surface: 612.832  Hydrophilic surface: 175.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.