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PUBCHEM-ZINC06855754

 MMsINC code: MMs03875646
Type: Neutral
Formula: C22H19N5O3
SMILES:   O=C(Nc1ccc(cc1)C(C)C)\C(=C/c1cn[nH]c1-c1cc([N+](=O)[O-])ccc1
)\C#N
InChI:   InChI=1/C22H19N5O3/c1-14(2)15-6-8-19(9-7-15)25-22(28)17(12-23)10-18-13-24-26-21(18)16-4-3-5-20(11-16)27(29)30/h3-11,13-14H,1-2H3,(H,24,26)(H,25,28)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.426 g/mol  logS: -7.37346  SlogP: 4.65398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407428  Sterimol/B1: 3.4411  Sterimol/B2: 3.51319  Sterimol/B3: 4.1111
  Sterimol/B4: 8.61862  Sterimol/L: 19.1813 
 
 Surface and Volume Properties
  Accessible surface: 678.14  Positive charged surface: 352.154  Negative charged surface: 325.986  Volume: 375.875
  Hydrophobic surface: 404.429  Hydrophilic surface: 273.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.