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PUBCHEM-ZINC06469169

 MMsINC code: MMs03750737
Type: Neutral
Formula: C22H19N3O4
SMILES:   Oc1c2[nH]c(cc2c2c(N(CC2C)C(=O)c2[nH]c3c(c2)cccc3)c1)C(OC)=O
InChI:   InChI=1/C22H19N3O4/c1-11-10-25(21(27)15-7-12-5-3-4-6-14(12)23-15)17-9-18(26)20-13(19(11)17)8-16(24-20)22(28)29-2/h3-9,11,23-24,26H,10H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -4.53994  SlogP: 3.9053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114575  Sterimol/B1: 2.36405  Sterimol/B2: 2.43649  Sterimol/B3: 3.71844
  Sterimol/B4: 7.79702  Sterimol/L: 21.23 
 
 Surface and Volume Properties
  Accessible surface: 641.59  Positive charged surface: 392.097  Negative charged surface: 240.16  Volume: 356.5
  Hydrophobic surface: 463.713  Hydrophilic surface: 177.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.