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PUBCHEM-ZINC06188288

 MMsINC code: MMs03589550
Type: Neutral
Formula: C24H22N4O3
SMILES:   OCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H22N4O3/c29-15-20(22(30)28-24-26-18-13-7-8-14-19(18)27-24)25-23(31)21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20-21,29H,15H2,(H,25,31)(H2,26,27,28,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -6.05027  SlogP: 2.8106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102742  Sterimol/B1: 2.4671  Sterimol/B2: 3.89976  Sterimol/B3: 5.23687
  Sterimol/B4: 8.18066  Sterimol/L: 20.0343 
 
 Surface and Volume Properties
  Accessible surface: 697.802  Positive charged surface: 416.525  Negative charged surface: 281.277  Volume: 393.75
  Hydrophobic surface: 542.268  Hydrophilic surface: 155.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.