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PUBCHEM-ZINC00973392

 MMsINC code: MMs02747065
Type: Neutral
Formula: C22H23N3O4
SMILES:   O=C(N\C(=C/c1ccc([N+](=O)[O-])cc1)\C(=O)N1CCCCCC1)c1ccccc1
InChI:   InChI=1/C22H23N3O4/c26-21(18-8-4-3-5-9-18)23-20(22(27)24-14-6-1-2-7-15-24)16-17-10-12-19(13-11-17)25(28)29/h3-5,8-13,16H,1-2,6-7,14-15H2,(H,23,26)/b20-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -5.68301  SlogP: 3.7683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121099  Sterimol/B1: 3.27965  Sterimol/B2: 3.60586  Sterimol/B3: 4.73996
  Sterimol/B4: 7.62257  Sterimol/L: 18.0713 
 
 Surface and Volume Properties
  Accessible surface: 631.757  Positive charged surface: 356.984  Negative charged surface: 274.773  Volume: 369.375
  Hydrophobic surface: 515.806  Hydrophilic surface: 115.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.