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CHEMBRIDGE-ZINC04810250

 MMsINC code: MMs00788823
Type: Ionized
Formula: C14H20N3+
SMILES:   [NH+]1(CCCC1)Cc1nc2c(n1CC)cccc2
InChI:   InChI=1/C14H19N3/c1-2-17-13-8-4-3-7-12(13)15-14(17)11-16-9-5-6-10-16/h3-4,7-8H,2,5-6,9-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.335 g/mol  logS: -2.25706  SlogP: 1.7677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962787  Sterimol/B1: 2.56828  Sterimol/B2: 2.70493  Sterimol/B3: 4.37884
  Sterimol/B4: 7.88449  Sterimol/L: 14.13 
 
 Surface and Volume Properties
  Accessible surface: 477.914  Positive charged surface: 355.34  Negative charged surface: 122.574  Volume: 248
  Hydrophobic surface: 416.202  Hydrophilic surface: 61.712
 
 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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Parent related molecule:


MMs00788821
CHEMBRIDGE-ZINC04810250