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IBS-ZINC02268980

 MMsINC code: MMs01819580
Type: Neutral
Formula: C17H22N5+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2c1[nH]c1c2cc(cc1)C)CC
InChI:   InChI=1/C17H21N5/c1-3-21-6-8-22(9-7-21)17-16-15(18-11-19-17)13-10-12(2)4-5-14(13)20-16/h4-5,10-11,20H,3,6-9H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9105 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: 0.0330092  Sterimol/B1: 2.67406  Sterimol/B2: 3.72352  Sterimol/B3: 4.20095
  Sterimol/B4: 6.66472  Sterimol/L: 17.5109 
 
 Surface and Volume Properties
  Accessible surface: 554.692  Positive charged surface: 412.9  Negative charged surface: 136.201  Volume: 303.625
  Hydrophobic surface: 426.254  Hydrophilic surface: 128.438
 
 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


MMs01819581
IBS-ZINC02268980