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PUBCHEM-ZINC06260241

 MMsINC code: MMs03644810
Type: Neutral
Formula: C22H20N4O3
SMILES:   o1cccc1-c1nc(n(n1)C(=O)C(Oc1ccccc1)C)NCc1ccccc1
InChI:   InChI=1/C22H20N4O3/c1-16(29-18-11-6-3-7-12-18)21(27)26-22(23-15-17-9-4-2-5-10-17)24-20(25-26)19-13-8-14-28-19/h2-14,16H,15H2,1H3,(H,23,24,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=104.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -6.85584  SlogP: 4.5243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647555  Sterimol/B1: 2.23187  Sterimol/B2: 5.69392  Sterimol/B3: 5.86292
  Sterimol/B4: 8.82745  Sterimol/L: 17.2075 
 
 Surface and Volume Properties
  Accessible surface: 704.925  Positive charged surface: 392.043  Negative charged surface: 312.882  Volume: 370.875
  Hydrophobic surface: 595.12  Hydrophilic surface: 109.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.