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IBS-ZINC05345957

 MMsINC code: MMs01941633
Type: Neutral
Formula: C19H36N6+2
SMILES:   [NH+](CCNc1ncnc2n(CCC[NH+](C)C)c(C)c(c12)C)(CC)CC
InChI:   InChI=1/C19H34N6/c1-7-24(8-2)13-10-20-18-17-15(3)16(4)25(12-9-11-23(5)6)19(17)22-14-21-18/h14H,7-13H2,1-6H3,(H,20,21,22)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.539 g/mol  logS: -2.89348  SlogP: 0.18574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443946  Sterimol/B1: 2.22023  Sterimol/B2: 2.86643  Sterimol/B3: 4.44169
  Sterimol/B4: 8.18227  Sterimol/L: 19.7124 
 
 Surface and Volume Properties
  Accessible surface: 706.127  Positive charged surface: 593.209  Negative charged surface: 107.266  Volume: 389.5
  Hydrophobic surface: 527.155  Hydrophilic surface: 178.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules


MMs01941634
IBS-ZINC05345957