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IFLAB-ZINC04272761

 MMsINC code: MMs02033218
Type: Ionized
Formula: C19H26N7O+
SMILES:   OCC[NH+]1CCN(CC1)c1nc(Nc2ccccc2C)c2c(n1)n(nc2)C
InChI:   InChI=1/C19H25N7O/c1-14-5-3-4-6-16(14)21-17-15-13-20-24(2)18(15)23-19(22-17)26-9-7-25(8-10-26)11-12-27/h3-6,13,27H,7-12H2,1-2H3,(H,21,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.465 g/mol  logS: -3.66997  SlogP: 0.47172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476167  Sterimol/B1: 2.6896  Sterimol/B2: 3.94275  Sterimol/B3: 5.27646
  Sterimol/B4: 9.19852  Sterimol/L: 16.1694 
 
 Surface and Volume Properties
  Accessible surface: 649.696  Positive charged surface: 519.883  Negative charged surface: 124.423  Volume: 364.375
  Hydrophobic surface: 529.419  Hydrophilic surface: 120.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02033217
IFLAB-ZINC04272761