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PUBCHEM-ZINC06535294

 MMsINC code: MMs03786435
Type: Neutral
Formula: C18H21N3O4
SMILES:   O(CCCCCOc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C18H21N3O4/c19-18(20)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)21(22)23/h4-11H,1-3,12-13H2,(H3,19,20)

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Potential Energy
Epot(MMFF94)=84.7469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -5.1284  SlogP: 3.50697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00506204  Sterimol/B1: 2.37545  Sterimol/B2: 2.37576  Sterimol/B3: 3.15549
  Sterimol/B4: 5.67453  Sterimol/L: 23.0773 
 
 Surface and Volume Properties
  Accessible surface: 639.276  Positive charged surface: 367.527  Negative charged surface: 271.749  Volume: 326.25
  Hydrophobic surface: 433.182  Hydrophilic surface: 206.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03786436
PUBCHEM-ZINC06535294