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PUBCHEM-ZINC02119014

 MMsINC code: MMs02873649
Type: Neutral
Formula: C19H21N3O4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)\C=C(/NO)\c1ccncc1)c2OC
InChI:   InChI=1/C19H21N3O4/c1-22-8-5-13-9-16-18(26-11-25-16)19(24-2)17(13)15(22)10-14(21-23)12-3-6-20-7-4-12/h3-4,6-7,9-10,15,21,23H,5,8,11H2,1-2H3/b14-10-/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -2.02156  SlogP: 2.46327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172527  Sterimol/B1: 2.39959  Sterimol/B2: 3.91691  Sterimol/B3: 4.225
  Sterimol/B4: 9.57117  Sterimol/L: 13.9981 
 
 Surface and Volume Properties
  Accessible surface: 562.493  Positive charged surface: 461.887  Negative charged surface: 100.607  Volume: 327.375
  Hydrophobic surface: 446.27  Hydrophilic surface: 116.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02873650
PUBCHEM-ZINC02119014