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PUBCHEM-ZINC00749725

 MMsINC code: MMs02737204
Type: Neutral
Formula: C22H24N4O4
SMILES:   O=C(NC1CC1)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1N1CCCCC1
InChI:   InChI=1/C22H24N4O4/c27-21(15-4-9-18(10-5-15)26(29)30)24-17-8-11-20(25-12-2-1-3-13-25)19(14-17)22(28)23-16-6-7-16/h4-5,8-11,14,16H,1-3,6-7,12-13H2,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.458 g/mol  logS: -5.52517  SlogP: 3.7296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458298  Sterimol/B1: 2.88566  Sterimol/B2: 4.43474  Sterimol/B3: 5.22298
  Sterimol/B4: 6.99471  Sterimol/L: 19.8397 
 
 Surface and Volume Properties
  Accessible surface: 694.148  Positive charged surface: 417.517  Negative charged surface: 276.63  Volume: 383.375
  Hydrophobic surface: 499.749  Hydrophilic surface: 194.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.