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PUBCHEM-ZINC03626216

 MMsINC code: MMs03025913
Type: Neutral
Formula: C19H24N4O5
SMILES:   O1c2cc(C(N(CCC#N)C)C(=O)NC3CCCCC3)c([N+](=O)[O-])cc2OC1
InChI:   InChI=1/C19H24N4O5/c1-22(9-5-8-20)18(19(24)21-13-6-3-2-4-7-13)14-10-16-17(28-12-27-16)11-15(14)23(25)26/h10-11,13,18H,2-7,9,12H2,1H3,(H,21,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.424 g/mol  logS: -3.90466  SlogP: 2.75448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172486  Sterimol/B1: 2.31515  Sterimol/B2: 4.9939  Sterimol/B3: 7.56708
  Sterimol/B4: 7.58763  Sterimol/L: 15.1347 
 
 Surface and Volume Properties
  Accessible surface: 620.409  Positive charged surface: 421.595  Negative charged surface: 198.814  Volume: 354.5
  Hydrophobic surface: 417.176  Hydrophilic surface: 203.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.