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ENAMINE-ZINC02636890

 MMsINC code: MMs01266236
Type: Ionized
Formula: C17H21N5+2
SMILES:   [nH+]1c2c([nH]c1CN1CCN(CC1)c1[nH+]cccc1)cccc2
InChI:   InChI=1/C17H19N5/c1-2-6-15-14(5-1)19-16(20-15)13-21-9-11-22(12-10-21)17-7-3-4-8-18-17/h1-8H,9-13H2,(H,19,20)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.39 g/mol  logS: -2.38278  SlogP: 1.3847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713111  Sterimol/B1: 3.29559  Sterimol/B2: 3.69377  Sterimol/B3: 4.26506
  Sterimol/B4: 5.39868  Sterimol/L: 18.3071 
 
 Surface and Volume Properties
  Accessible surface: 563.637  Positive charged surface: 432.16  Negative charged surface: 131.477  Volume: 300.125
  Hydrophobic surface: 438.739  Hydrophilic surface: 124.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs01266233
ENAMINE-ZINC02636890