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IBS-ZINC05348518

 MMsINC code: MMs01943090
Type: Neutral
Formula: C20H29N6+
SMILES:   [NH+]1(CCN(CC1)C=1n2nc3nc(cc(c3c2N=C(C=1)CCC)C)C)CC
InChI:   InChI=1/C20H28N6/c1-5-7-16-13-17(25-10-8-24(6-2)9-11-25)26-20(22-16)18-14(3)12-15(4)21-19(18)23-26/h12-13H,5-11H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.494 g/mol  logS: -4.8427  SlogP: 1.95314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644841  Sterimol/B1: 2.33378  Sterimol/B2: 2.53639  Sterimol/B3: 4.51542
  Sterimol/B4: 12.4813  Sterimol/L: 15.6194 
 
 Surface and Volume Properties
  Accessible surface: 657.976  Positive charged surface: 500.885  Negative charged surface: 151.966  Volume: 371.625
  Hydrophobic surface: 541.274  Hydrophilic surface: 116.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01943091
IBS-ZINC05348518