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CHEMDIV-ZINC06822663

 MMsINC code: MMs01044338
Type: Ionized
Formula: C18H21N5O
SMILES:   [O-]C(Cn1nnnc1-c1ccccc1)C[NH2+]CCc1ccccc1
InChI:   InChI=1/C18H20N5O/c24-17(13-19-12-11-15-7-3-1-4-8-15)14-23-18(20-21-22-23)16-9-5-2-6-10-16/h1-10,17,19H,11-14H2/q-1/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.4 g/mol  logS: -3.35603  SlogP: 1.21167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530292  Sterimol/B1: 3.28103  Sterimol/B2: 4.00218  Sterimol/B3: 5.01754
  Sterimol/B4: 5.60742  Sterimol/L: 17.4281 
 
 Surface and Volume Properties
  Accessible surface: 610.198  Positive charged surface: 342.78  Negative charged surface: 232.905  Volume: 325.875
  Hydrophobic surface: 514.575  Hydrophilic surface: 95.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  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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Parent related molecule:


MMs01044337
CHEMDIV-ZINC06822663