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CHEMSTAR-ZINC01201642

 MMsINC code: MMs01077704
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-/m1/s1

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Potential Energy
Epot(MMFF94)=88.4442 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: 0.0636147  Sterimol/B1: 2.18674  Sterimol/B2: 3.75955  Sterimol/B3: 3.83
  Sterimol/B4: 10.0628  Sterimol/L: 18.3545 
 
 Surface and Volume Properties
  Accessible surface: 621.847  Positive charged surface: 342.279  Negative charged surface: 279.568  Volume: 335.875
  Hydrophobic surface: 456.359  Hydrophilic surface: 165.488
 
 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.