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IBS-ZINC04974079

 MMsINC code: MMs01909665
Type: Neutral
Formula: C23H25N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(ncc12)-c1cc(ccc1)C)Cc1ccccc1
InChI:   InChI=1/C23H24N6/c1-18-6-5-9-20(14-18)29-23-21(15-26-29)22(24-17-25-23)28-12-10-27(11-13-28)16-19-7-3-2-4-8-19/h2-9,14-15,17H,10-13,16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.495 g/mol  logS: -5.55566  SlogP: 2.29542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274881  Sterimol/B1: 2.45332  Sterimol/B2: 3.37513  Sterimol/B3: 3.7457
  Sterimol/B4: 8.70085  Sterimol/L: 20.0134 
 
 Surface and Volume Properties
  Accessible surface: 680.394  Positive charged surface: 473.577  Negative charged surface: 201.529  Volume: 392.375
  Hydrophobic surface: 590.939  Hydrophilic surface: 89.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01909666
IBS-ZINC04974079