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IBS-ZINC06663421

 MMsINC code: MMs01963356
Type: Neutral
Formula: C19H24N5+
SMILES:   [NH2+]1CCN(CC1)c1ncnc2n(Cc3ccccc3)c(C)c(c12)C
InChI:   InChI=1/C19H23N5/c1-14-15(2)24(12-16-6-4-3-5-7-16)19-17(14)18(21-13-22-19)23-10-8-20-9-11-23/h3-7,13,20H,8-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.436 g/mol  logS: -4.08053  SlogP: 1.74624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118935  Sterimol/B1: 2.67818  Sterimol/B2: 3.37679  Sterimol/B3: 4.49346
  Sterimol/B4: 7.621  Sterimol/L: 15.7726 
 
 Surface and Volume Properties
  Accessible surface: 569.015  Positive charged surface: 430.732  Negative charged surface: 133.895  Volume: 336
  Hydrophobic surface: 444.085  Hydrophilic surface: 124.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01963357
IBS-ZINC06663421