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CHEMDIV-ZINC00201187

 MMsINC code: MMs00838476
Type: Neutral
Formula: C20H19N4+
SMILES:   [nH+]1c2n(C=CC=C2)c(Nc2c(cccc2C)C)c1-c1ncccc1
InChI:   InChI=1/C20H18N4/c1-14-8-7-9-15(2)18(14)23-20-19(16-10-3-5-12-21-16)22-17-11-4-6-13-24(17)20/h3-13,23H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.4 g/mol  logS: -3.94969  SlogP: 4.22214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193792  Sterimol/B1: 2.09677  Sterimol/B2: 2.72584  Sterimol/B3: 6.96145
  Sterimol/B4: 9.20538  Sterimol/L: 14.4394 
 
 Surface and Volume Properties
  Accessible surface: 559.051  Positive charged surface: 353.081  Negative charged surface: 205.97  Volume: 322.875
  Hydrophobic surface: 510.122  Hydrophilic surface: 48.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00838477
CHEMDIV-ZINC00201187