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COMGENEX-ZINC00320559

 MMsINC code: MMs01122019
Type: Neutral
Formula: C19H23N4+
SMILES:   [nH+]1c2n(C=CC=N2)c(NC2CCCCC2)c1-c1cc(ccc1)C
InChI:   InChI=1/C19H22N4/c1-14-7-5-8-15(13-14)17-18(21-16-9-3-2-4-10-16)23-12-6-11-20-19(23)22-17/h5-8,11-13,16,21H,2-4,9-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.421 g/mol  logS: -5.48667  SlogP: 4.20882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118717  Sterimol/B1: 2.37184  Sterimol/B2: 3.67186  Sterimol/B3: 5.43009
  Sterimol/B4: 8.46578  Sterimol/L: 14.7919 
 
 Surface and Volume Properties
  Accessible surface: 583.765  Positive charged surface: 430.837  Negative charged surface: 152.927  Volume: 321.375
  Hydrophobic surface: 481.019  Hydrophilic surface: 102.746
 
 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


MMs01122020
COMGENEX-ZINC00320559