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FDA-ZINC00000570

 MMsINC code: MMs01724790
Type: Neutral
Formula: C14H21N3O3
SMILES:   OCc1cc2CCC(Nc2cc1[N+](=O)[O-])CNC(C)C
InChI:   InChI=1/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.34 g/mol  logS: -2.54959  SlogP: 2.07817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463918  Sterimol/B1: 2.23671  Sterimol/B2: 4.7338  Sterimol/B3: 4.84297
  Sterimol/B4: 5.59058  Sterimol/L: 15.9989 
 
 Surface and Volume Properties
  Accessible surface: 525.317  Positive charged surface: 347.796  Negative charged surface: 177.521  Volume: 270.875
  Hydrophobic surface: 341.033  Hydrophilic surface: 184.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01724791
FDA-ZINC00000570