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IFLAB-ZINC05152902

 MMsINC code: MMs02074254
Type: Neutral
Formula: C22H21N3O4
SMILES:   o1cccc1C(N1CCc2c(C1)cccc2)CNC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C22H21N3O4/c26-22(17-7-3-8-19(13-17)25(27)28)23-14-20(21-9-4-12-29-21)24-11-10-16-5-1-2-6-18(16)15-24/h1-9,12-13,20H,10-11,14-15H2,(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -5.69037  SlogP: 4.07907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142126  Sterimol/B1: 2.54631  Sterimol/B2: 3.51472  Sterimol/B3: 4.61251
  Sterimol/B4: 10.4553  Sterimol/L: 16.368 
 
 Surface and Volume Properties
  Accessible surface: 655.857  Positive charged surface: 335.302  Negative charged surface: 320.555  Volume: 364.75
  Hydrophobic surface: 533.184  Hydrophilic surface: 122.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02074255
IFLAB-ZINC05152902