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PUBCHEM-ZINC06294976

 MMsINC code: MMs03663708
Type: Neutral
Formula: C22H24N4O4
SMILES:   O1c2cc(ccc2OC1)CN(Cc1nc2c(n1C)cccc2)C(=O)C(NC(=O)C)C
InChI:   InChI=1/C22H24N4O4/c1-14(23-15(2)27)22(28)26(11-16-8-9-19-20(10-16)30-13-29-19)12-21-24-17-6-4-5-7-18(17)25(21)3/h4-10,14H,11-13H2,1-3H3,(H,23,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.458 g/mol  logS: -3.80069  SlogP: 3.2474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.422744  Sterimol/B1: 3.89568  Sterimol/B2: 4.60568  Sterimol/B3: 6.86824
  Sterimol/B4: 7.39696  Sterimol/L: 13.03 
 
 Surface and Volume Properties
  Accessible surface: 637.545  Positive charged surface: 428.768  Negative charged surface: 208.777  Volume: 387.625
  Hydrophobic surface: 484.332  Hydrophilic surface: 153.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.