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CHEMDIV-ZINC06823116

 MMsINC code: MMs01044539
Type: Ionized
Formula: C18H20N5O+
SMILES:   o1c(nnc1C[NH+]1CCN(CC1)c1ncccc1)-c1ccccc1
InChI:   InChI=1/C18H19N5O/c1-2-6-15(7-3-1)18-21-20-17(24-18)14-22-10-12-23(13-11-22)16-8-4-5-9-19-16/h1-9H,10-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.392 g/mol  logS: -3.9545  SlogP: 1.3031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711492  Sterimol/B1: 2.23287  Sterimol/B2: 3.01958  Sterimol/B3: 4.00166
  Sterimol/B4: 6.58374  Sterimol/L: 18.5662 
 
 Surface and Volume Properties
  Accessible surface: 596.245  Positive charged surface: 400.902  Negative charged surface: 195.342  Volume: 320
  Hydrophobic surface: 486.189  Hydrophilic surface: 110.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01044538
CHEMDIV-ZINC06823116