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IBS-ZINC02198508

 MMsINC code: MMs01799706
Type: Ionized
Formula: C18H20N3O+
SMILES:   O(CC[NH2+]C)c1nc(nc2c1cccc2)-c1ccccc1C
InChI:   InChI=1/C18H19N3O/c1-13-7-3-4-8-14(13)17-20-16-10-6-5-9-15(16)18(21-17)22-12-11-19-2/h3-10,19H,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.378 g/mol  logS: -5.39819  SlogP: 2.17722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052852  Sterimol/B1: 2.19551  Sterimol/B2: 4.14942  Sterimol/B3: 6.12966
  Sterimol/B4: 6.48574  Sterimol/L: 15.1534 
 
 Surface and Volume Properties
  Accessible surface: 569.661  Positive charged surface: 393.145  Negative charged surface: 165.957  Volume: 302.75
  Hydrophobic surface: 486.906  Hydrophilic surface: 82.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01799705
IBS-ZINC02198508