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ASINEX-ZINC00862242

 MMsINC code: MMs00197798
Type: Neutral
Formula: C23H22N5+
SMILES:   [nH+]1c2c(n(Cc3ccccc3)c1CNc1cc3ncn(c3cc1)C)cccc2
InChI:   InChI=1/C23H21N5/c1-27-16-25-20-13-18(11-12-21(20)27)24-14-23-26-19-9-5-6-10-22(19)28(23)15-17-7-3-2-4-8-17/h2-13,16,24H,14-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.464 g/mol  logS: -5.15199  SlogP: 4.8945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777788  Sterimol/B1: 3.16909  Sterimol/B2: 4.11034  Sterimol/B3: 4.77651
  Sterimol/B4: 6.8871  Sterimol/L: 17.988 
 
 Surface and Volume Properties
  Accessible surface: 646.752  Positive charged surface: 435.321  Negative charged surface: 211.431  Volume: 374.25
  Hydrophobic surface: 556.441  Hydrophilic surface: 90.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs00197799
ASINEX-ZINC00862242