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PUBCHEM-ZINC06258092

 MMsINC code: MMs03643775
Type: Neutral
Formula: C23H20N4O3
SMILES:   OCC(NC(=O)\C=C\c1c2c([nH]c1)cccc2)C(=O)Nc1cc2c(nccc2)cc1
InChI:   InChI=1/C23H20N4O3/c28-14-21(23(30)26-17-8-9-19-15(12-17)4-3-11-24-19)27-22(29)10-7-16-13-25-20-6-2-1-5-18(16)20/h1-13,21,25,28H,14H2,(H,26,30)(H,27,29)/b10-7+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -4.70916  SlogP: 2.8451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275671  Sterimol/B1: 2.21435  Sterimol/B2: 5.03081  Sterimol/B3: 5.07664
  Sterimol/B4: 5.93274  Sterimol/L: 22.1244 
 
 Surface and Volume Properties
  Accessible surface: 688.03  Positive charged surface: 401.286  Negative charged surface: 276.379  Volume: 375.75
  Hydrophobic surface: 502.362  Hydrophilic surface: 185.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.