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MAYBRIDGE-ZINC02490706

 MMsINC code: MMs02159533
Type: Ionized
Formula: C19H23N4+
SMILES:   [NH+]1(CCN(CC1)c1ncccc1)Cc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C19H22N4/c1-15-17(16-6-2-3-7-18(16)21-15)14-22-10-12-23(13-11-22)19-8-4-5-9-20-19/h2-9,21H,10-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.421 g/mol  logS: -2.75894  SlogP: 2.04282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107652  Sterimol/B1: 2.23666  Sterimol/B2: 3.20918  Sterimol/B3: 4.54056
  Sterimol/B4: 8.28638  Sterimol/L: 16.8631 
 
 Surface and Volume Properties
  Accessible surface: 577.198  Positive charged surface: 410.088  Negative charged surface: 163.74  Volume: 322.625
  Hydrophobic surface: 509.634  Hydrophilic surface: 67.564
 
 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:


MMs02159531
MAYBRIDGE-ZINC02490706