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ASINEX-ZINC00784584

 MMsINC code: MMs00163156
Type: Neutral
Formula: C17H24N3+
SMILES:   [NH2+](Cc1ccc(N(CC)CC)cc1)Cc1cccnc1
InChI:   InChI=1/C17H23N3/c1-3-20(4-2)17-9-7-15(8-10-17)12-19-14-16-6-5-11-18-13-16/h5-11,13,19H,3-4,12,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.4 g/mol  logS: -2.19258  SlogP: 2.7242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945638  Sterimol/B1: 2.31057  Sterimol/B2: 3.8358  Sterimol/B3: 4.49256
  Sterimol/B4: 6.63024  Sterimol/L: 16.0552 
 
 Surface and Volume Properties
  Accessible surface: 568.331  Positive charged surface: 423.987  Negative charged surface: 144.344  Volume: 301.75
  Hydrophobic surface: 467.55  Hydrophilic surface: 100.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00163157
ASINEX-ZINC00784584