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CHEMBRIDGE-ZINC01227665

 MMsINC code: MMs00691360
Type: Neutral
Formula: C19H23N3O5
SMILES:   O(C)c1cc(cc([N+](=O)[O-])c1O)CN1CCN(CC1)c1ccccc1OC
InChI:   InChI=1/C19H23N3O5/c1-26-17-6-4-3-5-15(17)21-9-7-20(8-10-21)13-14-11-16(22(24)25)19(23)18(12-14)27-2/h3-6,11-12,23H,7-10,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.409 g/mol  logS: -3.65596  SlogP: 2.9062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106276  Sterimol/B1: 3.38228  Sterimol/B2: 3.88629  Sterimol/B3: 4.74558
  Sterimol/B4: 6.99122  Sterimol/L: 16.193 
 
 Surface and Volume Properties
  Accessible surface: 635.203  Positive charged surface: 457.163  Negative charged surface: 178.039  Volume: 345.75
  Hydrophobic surface: 487.077  Hydrophilic surface: 148.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00691361
CHEMBRIDGE-ZINC01227665