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CHEMSTAR-ZINC01201641

 MMsINC code: MMs01077703
Type: Neutral
Formula: C19H21N3O4
SMILES:   O(CC(O)Cn1c2c(nc1CCC)cccc2)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H21N3O4/c1-2-5-19-20-17-6-3-4-7-18(17)21(19)12-15(23)13-26-16-10-8-14(9-11-16)22(24)25/h3-4,6-11,15,23H,2,5,12-13H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=85.3353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -4.84028  SlogP: 3.60327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611468  Sterimol/B1: 2.14501  Sterimol/B2: 3.32509  Sterimol/B3: 4.2727
  Sterimol/B4: 10.2652  Sterimol/L: 18.3464 
 
 Surface and Volume Properties
  Accessible surface: 629.493  Positive charged surface: 348.547  Negative charged surface: 280.946  Volume: 334.5
  Hydrophobic surface: 464.521  Hydrophilic surface: 164.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.