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PUBCHEM-ZINC03677283

 MMsINC code: MMs03039341
Type: Neutral
Formula: C19H23N3O4
SMILES:   O(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1C(O)CN1CCNCC1
InChI:   InChI=1/C19H23N3O4/c23-18(13-21-10-8-20-9-11-21)17-12-16(22(24)25)6-7-19(17)26-14-15-4-2-1-3-5-15/h1-7,12,18,20,23H,8-11,13-14H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.41 g/mol  logS: -3.57808  SlogP: 2.4743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11932  Sterimol/B1: 2.21901  Sterimol/B2: 3.50634  Sterimol/B3: 3.67963
  Sterimol/B4: 11.4326  Sterimol/L: 14.8893 
 
 Surface and Volume Properties
  Accessible surface: 618.416  Positive charged surface: 388.629  Negative charged surface: 229.787  Volume: 340
  Hydrophobic surface: 463.286  Hydrophilic surface: 155.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03039342
PUBCHEM-ZINC03677283