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PUBCHEM-ZINC02939381

 MMsINC code: MMs02963195
Type: Neutral
Formula: C24H21N3O4
SMILES:   O(C)c1cc(OC)ccc1-c1[nH]c(-c2cc([N+](=O)[O-])ccc2C)c(n1)-c1cc
ccc1
InChI:   InChI=1/C24H21N3O4/c1-15-9-10-17(27(28)29)13-20(15)23-22(16-7-5-4-6-8-16)25-24(26-23)19-12-11-18(30-2)14-21(19)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)=147.412 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: 0.0817192  Sterimol/B1: 2.30738  Sterimol/B2: 6.26505  Sterimol/B3: 6.61694
  Sterimol/B4: 6.90221  Sterimol/L: 16.8924 
 
 Surface and Volume Properties
  Accessible surface: 681.545  Positive charged surface: 425.263  Negative charged surface: 256.282  Volume: 391.75
  Hydrophobic surface: 567.833  Hydrophilic surface: 113.712
 
 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.