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PUBCHEM-ZINC05619306

 MMsINC code: MMs03326427
Type: Neutral
Formula: C20H22N4O2
SMILES:   O=C(N\N=C\c1cc(ccc1)C)CCC(=O)N\N=C\c1cc(ccc1)C
InChI:   InChI=1/C20H22N4O2/c1-15-5-3-7-17(11-15)13-21-23-19(25)9-10-20(26)24-22-14-18-8-4-6-16(2)12-18/h3-8,11-14H,9-10H2,1-2H3,(H,23,25)(H,24,26)/b21-13+,22-14+

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Potential Energy
Epot(MMFF94)=99.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -4.66164  SlogP: 2.68404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00265453  Sterimol/B1: 2.37723  Sterimol/B2: 2.51218  Sterimol/B3: 3.52029
  Sterimol/B4: 5.53763  Sterimol/L: 25.2258 
 
 Surface and Volume Properties
  Accessible surface: 699.552  Positive charged surface: 440.05  Negative charged surface: 259.502  Volume: 357
  Hydrophobic surface: 536.589  Hydrophilic surface: 162.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.