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ASINEX-ZINC00612220

 MMsINC code: MMs00140744
Type: Ionized
Formula: C14H20N3+
SMILES:   [NH+]1(CCCCCC1)Cc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C14H19N3/c1-2-6-10-17(9-5-1)11-14-15-12-7-3-4-8-13(12)16-14/h3-4,7-8H,1-2,5-6,9-11H2,(H,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.335 g/mol  logS: -2.43938  SlogP: 1.7882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857759  Sterimol/B1: 3.46214  Sterimol/B2: 3.70064  Sterimol/B3: 3.78165
  Sterimol/B4: 4.332  Sterimol/L: 14.2351 
 
 Surface and Volume Properties
  Accessible surface: 468.414  Positive charged surface: 353.81  Negative charged surface: 114.604  Volume: 247
  Hydrophobic surface: 415.475  Hydrophilic surface: 52.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00140742
ASINEX-ZINC00612220