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IBS-ZINC04858076

 MMsINC code: MMs01901820
Type: Neutral
Formula: C17H24N5+
SMILES:   [NH+](CCNc1ncnc2c1[nH]c1c2cc(cc1)C)(CC)CC
InChI:   InChI=1/C17H23N5/c1-4-22(5-2)9-8-18-17-16-15(19-11-20-17)13-10-12(3)6-7-14(13)21-16/h6-7,10-11,21H,4-5,8-9H2,1-3H3,(H,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.414 g/mol  logS: -3.50268  SlogP: 1.75612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350986  Sterimol/B1: 2.02544  Sterimol/B2: 4.63181  Sterimol/B3: 5.17471
  Sterimol/B4: 5.45266  Sterimol/L: 18.7392 
 
 Surface and Volume Properties
  Accessible surface: 588.59  Positive charged surface: 424.677  Negative charged surface: 158.714  Volume: 312.375
  Hydrophobic surface: 422.187  Hydrophilic surface: 166.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01901821
IBS-ZINC04858076