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PUBCHEM-ZINC04306146

 MMsINC code: MMs03112660
Type: Neutral
Formula: C21H24N6O3
SMILES:   o1cccc1CNc1nc(nc(N)c1[N+](=O)[O-])N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C21H24N6O3/c22-19-18(27(28)29)20(23-14-17-7-4-12-30-17)25-21(24-19)26-10-8-16(9-11-26)13-15-5-2-1-3-6-15/h1-7,12,16H,8-11,13-14H2,(H3,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.462 g/mol  logS: -6.03798  SlogP: 3.89757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574553  Sterimol/B1: 2.6384  Sterimol/B2: 3.19786  Sterimol/B3: 5.1204
  Sterimol/B4: 9.0165  Sterimol/L: 18.0556 
 
 Surface and Volume Properties
  Accessible surface: 704.269  Positive charged surface: 419.17  Negative charged surface: 285.099  Volume: 380.5
  Hydrophobic surface: 499.774  Hydrophilic surface: 204.495
 
 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.