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PUBCHEM-ZINC04238946

MMsINC code: MMs03106521

Type: Neutral
Formula: C23H22N4O2
SMILES:   O(C)c1ccccc1CCN1c2ncncc2N=C(CCc2ccccc2)C1=O
InChI:   InChI=1/C23H22N4O2/c1-29-21-10-6-5-9-18(21)13-14-27-22-20(15-24-16-25-22)26-19(23(27)28)12-11-17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -4.89062  SlogP: 3.77974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319963  Sterimol/B1: 3.46248  Sterimol/B2: 3.70419  Sterimol/B3: 4.92763
  Sterimol/B4: 7.36344  Sterimol/L: 18.9873 
 
 Surface and Volume Properties
  Accessible surface: 668.922  Positive charged surface: 460.692  Negative charged surface: 208.23  Volume: 378.125
  Hydrophobic surface: 577.393  Hydrophilic surface: 91.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.