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CHEMBLOCK-ZINC00558806

 MMsINC code: MMs00505484
Type: Neutral
Formula: C19H19N4+
SMILES:   [nH+]1c-2n(N=C(c3c-2cccc3)C)c2cc(N3CCCC3)ccc12
InChI:   InChI=1/C19H18N4/c1-13-15-6-2-3-7-16(15)19-20-17-9-8-14(22-10-4-5-11-22)12-18(17)23(19)21-13/h2-3,6-9,12H,4-5,10-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.389 g/mol  logS: -5.50745  SlogP: 3.3083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126956  Sterimol/B1: 2.13971  Sterimol/B2: 2.87327  Sterimol/B3: 3.00099
  Sterimol/B4: 8.33847  Sterimol/L: 17.2618 
 
 Surface and Volume Properties
  Accessible surface: 547.51  Positive charged surface: 385.176  Negative charged surface: 162.334  Volume: 303.75
  Hydrophobic surface: 470.502  Hydrophilic surface: 77.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00505485
CHEMBLOCK-ZINC00558806