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CHEMBLOCK-ZINC04722756

 MMsINC code: MMs00573941
Type: Ionized
Formula: C19H20N3+
SMILES:   [NH+]1(Cc2c(nc3c(cccc3)c2N)CC1)Cc1ccccc1
InChI:   InChI=1/C19H19N3/c20-19-15-8-4-5-9-17(15)21-18-10-11-22(13-16(18)19)12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H2,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.39 g/mol  logS: -3.64605  SlogP: 2.49097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607449  Sterimol/B1: 3.4008  Sterimol/B2: 3.83502  Sterimol/B3: 4.41515
  Sterimol/B4: 5.04331  Sterimol/L: 17.1146 
 
 Surface and Volume Properties
  Accessible surface: 539.18  Positive charged surface: 353.231  Negative charged surface: 180.498  Volume: 301.625
  Hydrophobic surface: 462.661  Hydrophilic surface: 76.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00573939
CHEMBLOCK-ZINC04722756