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CHEMDIV-ZINC04057636

 MMsINC code: MMs00924583
Type: Neutral
Formula: C13H20N3+
SMILES:   [NH3+]CCCn1c2cc(C)c(cc2nc1C)C
InChI:   InChI=1/C13H19N3/c1-9-7-12-13(8-10(9)2)16(6-4-5-14)11(3)15-12/h7-8H,4-6,14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.324 g/mol  logS: -2.50746  SlogP: 1.85996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066116  Sterimol/B1: 2.38299  Sterimol/B2: 3.68039  Sterimol/B3: 4.48829
  Sterimol/B4: 5.69961  Sterimol/L: 13.3158 
 
 Surface and Volume Properties
  Accessible surface: 472.782  Positive charged surface: 349.299  Negative charged surface: 123.483  Volume: 240.875
  Hydrophobic surface: 366.196  Hydrophilic surface: 106.586
 
 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


MMs00924584
CHEMDIV-ZINC04057636