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PUBCHEM-ZINC05355202

 MMsINC code: MMs03246732
Type: Ionized
Formula: C19H20N3O3-
SMILES:   Oc1c(cc(cc1-n1nc2c(n1)cccc2)CCC(=O)[O-])C(C)(C)C
InChI:   InChI=1/C19H21N3O3/c1-19(2,3)13-10-12(8-9-17(23)24)11-16(18(13)25)22-20-14-6-4-5-7-15(14)21-22/h4-7,10-11,25H,8-9H2,1-3H3,(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.387 g/mol  logS: -4.39195  SlogP: 2.10607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527554  Sterimol/B1: 3.51895  Sterimol/B2: 3.52229  Sterimol/B3: 3.77046
  Sterimol/B4: 9.07793  Sterimol/L: 15.5318 
 
 Surface and Volume Properties
  Accessible surface: 602.032  Positive charged surface: 346.773  Negative charged surface: 255.259  Volume: 325.75
  Hydrophobic surface: 406.62  Hydrophilic surface: 195.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03246731
PUBCHEM-ZINC05355202