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CHEMBRIDGE-ZINC02073201

 MMsINC code: MMs00701448
Type: Neutral
Formula: C17H21N4+
SMILES:   [nH+]1c2c(n(CCCC)c1NCc1ccncc1)cccc2
InChI:   InChI=1/C17H20N4/c1-2-3-12-21-16-7-5-4-6-15(16)20-17(21)19-13-14-8-10-18-11-9-14/h4-11H,2-3,12-13H2,1H3,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.93395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.383 g/mol  logS: -3.62636  SlogP: 3.7954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946618  Sterimol/B1: 2.493  Sterimol/B2: 2.90872  Sterimol/B3: 4.20517
  Sterimol/B4: 10.1218  Sterimol/L: 15.1384 
 
 Surface and Volume Properties
  Accessible surface: 565.692  Positive charged surface: 414.363  Negative charged surface: 151.329  Volume: 295.375
  Hydrophobic surface: 472.045  Hydrophilic surface: 93.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00701449
CHEMBRIDGE-ZINC02073201