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PUBCHEM-ZINC01209012

 MMsINC code: MMs02788304
Type: Neutral
Formula: C24H21N3O4
SMILES:   O(C)c1cc(ccc1OC)-c1[nH]c(-c2cc([N+](=O)[O-])ccc2C)c(n1)-c1cc
ccc1
InChI:   InChI=1/C24H21N3O4/c1-15-9-11-18(27(28)29)14-19(15)23-22(16-7-5-4-6-8-16)25-24(26-23)17-10-12-20(30-2)21(13-17)31-3/h4-14H,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -8.83003  SlogP: 5.64452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078543  Sterimol/B1: 2.31045  Sterimol/B2: 6.21591  Sterimol/B3: 6.61156
  Sterimol/B4: 6.89306  Sterimol/L: 16.9485 
 
 Surface and Volume Properties
  Accessible surface: 691.861  Positive charged surface: 427.629  Negative charged surface: 264.232  Volume: 390.5
  Hydrophobic surface: 569.263  Hydrophilic surface: 122.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.