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ASINEX-ZINC00142639

 MMsINC code: MMs00081864
Type: Ionized
Formula: C14H20N3+
SMILES:   [NH+]1(CCN(CC1)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H19N3/c1-16-6-8-17(9-7-16)11-12-10-15-14-5-3-2-4-13(12)14/h2-5,10,15H,6-9,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.335 g/mol  logS: -1.56857  SlogP: 0.7646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119859  Sterimol/B1: 2.439  Sterimol/B2: 2.98062  Sterimol/B3: 4.39702
  Sterimol/B4: 5.6045  Sterimol/L: 14.2593 
 
 Surface and Volume Properties
  Accessible surface: 469.27  Positive charged surface: 365.602  Negative charged surface: 101.048  Volume: 247.625
  Hydrophobic surface: 400.587  Hydrophilic surface: 68.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00081862
ASINEX-ZINC00142639