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CHEMBRIDGE-ZINC02903220

 MMsINC code: MMs00739672
Type: Neutral
Formula: C19H21N3O4
SMILES:   O(C)c1cc(CNCCc2c3c([nH]c2)cccc3)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C19H21N3O4/c1-25-18-9-14(17(22(23)24)10-19(18)26-2)11-20-8-7-13-12-21-16-6-4-3-5-15(13)16/h3-6,9-10,12,20-21H,7-8,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -4.13564  SlogP: 3.69197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282818  Sterimol/B1: 2.2099  Sterimol/B2: 2.85666  Sterimol/B3: 3.60244
  Sterimol/B4: 8.50321  Sterimol/L: 18.5063 
 
 Surface and Volume Properties
  Accessible surface: 630.461  Positive charged surface: 422.637  Negative charged surface: 203.635  Volume: 336.25
  Hydrophobic surface: 490.422  Hydrophilic surface: 140.039
 
 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


MMs00739673
CHEMBRIDGE-ZINC02903220