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PUBCHEM-ZINC01848200

 MMsINC code: MMs02824791
Type: Neutral
Formula: C22H19N3O3
SMILES:   Oc1cc(ccc1O)CN(N1C(=Nc2c(cccc2)C1=O)C)c1ccccc1
InChI:   InChI=1/C22H19N3O3/c1-15-23-19-10-6-5-9-18(19)22(28)25(15)24(17-7-3-2-4-8-17)14-16-11-12-20(26)21(27)13-16/h2-13,26-27H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -4.73355  SlogP: 4.4917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218455  Sterimol/B1: 2.18543  Sterimol/B2: 3.91063  Sterimol/B3: 6.42463
  Sterimol/B4: 8.71536  Sterimol/L: 14.088 
 
 Surface and Volume Properties
  Accessible surface: 596.042  Positive charged surface: 345.809  Negative charged surface: 250.234  Volume: 352
  Hydrophobic surface: 471.028  Hydrophilic surface: 125.014
 
 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.