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IBS-ZINC05177984

 MMsINC code: MMs01927667
Type: Neutral
Formula: C17H22N5+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2c3c([nH]c12)cccc3C)CC
InChI:   InChI=1/C17H21N5/c1-3-21-7-9-22(10-8-21)17-16-15(18-11-19-17)14-12(2)5-4-6-13(14)20-16/h4-6,11,20H,3,7-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.398 g/mol  logS: -3.45526  SlogP: 1.14432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358563  Sterimol/B1: 3.27296  Sterimol/B2: 3.59985  Sterimol/B3: 3.77634
  Sterimol/B4: 6.99054  Sterimol/L: 16.5778 
 
 Surface and Volume Properties
  Accessible surface: 549.757  Positive charged surface: 416.876  Negative charged surface: 127.813  Volume: 303.25
  Hydrophobic surface: 426.216  Hydrophilic surface: 123.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01927668
IBS-ZINC05177984