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PUBCHEM-ZINC06301021

 MMsINC code: MMs03665591
Type: Neutral
Formula: C23H22N4O3
SMILES:   o1cccc1CNc1nc(nn1C(=O)C(Oc1ccccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H22N4O3/c1-16-10-12-18(13-11-16)21-25-23(24-15-20-9-6-14-29-20)27(26-21)22(28)17(2)30-19-7-4-3-5-8-19/h3-14,17H,15H2,1-2H3,(H,24,25,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=106.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -7.51388  SlogP: 4.83272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535311  Sterimol/B1: 2.37282  Sterimol/B2: 3.35484  Sterimol/B3: 4.48624
  Sterimol/B4: 13.7052  Sterimol/L: 17.7932 
 
 Surface and Volume Properties
  Accessible surface: 727.711  Positive charged surface: 408.129  Negative charged surface: 319.582  Volume: 388.75
  Hydrophobic surface: 620.928  Hydrophilic surface: 106.783
 
 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.