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PUBCHEM-ZINC00673224

 MMsINC code: MMs02724939
Type: Neutral
Formula: C20H22N4O2
SMILES:   O(C)c1ccc(NC(CC)C(=O)N\N=C\c2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C20H22N4O2/c1-3-18(23-15-8-10-16(26-2)11-9-15)20(25)24-22-13-14-12-21-19-7-5-4-6-17(14)19/h4-13,18,21,23H,3H2,1-2H3,(H,24,25)/b22-13+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -4.23031  SlogP: 3.5173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999984  Sterimol/B1: 2.53141  Sterimol/B2: 3.97012  Sterimol/B3: 4.03782
  Sterimol/B4: 10.3393  Sterimol/L: 16.2442 
 
 Surface and Volume Properties
  Accessible surface: 652.021  Positive charged surface: 413.684  Negative charged surface: 232.387  Volume: 348.875
  Hydrophobic surface: 498.602  Hydrophilic surface: 153.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.