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IBS-ZINC05190772

 MMsINC code: MMs01928563
Type: Neutral
Formula: C17H22N5+
SMILES:   [NH+]1(CCCC1CNc1ncnc2c1[nH]c1c2cccc1)CC
InChI:   InChI=1/C17H21N5/c1-2-22-9-5-6-12(22)10-18-17-16-15(19-11-20-17)13-7-3-4-8-14(13)21-16/h3-4,7-8,11-12,21H,2,5-6,9-10H2,1H3,(H,18,19,20)/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.398 g/mol  logS: -3.25393  SlogP: 1.5902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943735  Sterimol/B1: 2.08306  Sterimol/B2: 2.44366  Sterimol/B3: 5.15822
  Sterimol/B4: 6.92901  Sterimol/L: 15.6796 
 
 Surface and Volume Properties
  Accessible surface: 525.839  Positive charged surface: 379.247  Negative charged surface: 141.658  Volume: 303.5
  Hydrophobic surface: 410.305  Hydrophilic surface: 115.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01928564
IBS-ZINC05190772