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ASINEX-ZINC00176115

 MMsINC code: MMs00084851
Type: Ionized
Formula: C14H20N3+
SMILES:   [NH+]1(CCCCC1)CCn1c2c(nc1)cccc2
InChI:   InChI=1/C14H19N3/c1-4-8-16(9-5-1)10-11-17-12-15-13-6-2-3-7-14(13)17/h2-3,6-7,12H,1,4-5,8-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.335 g/mol  logS: -2.32624  SlogP: 1.3715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753232  Sterimol/B1: 2.91443  Sterimol/B2: 3.35128  Sterimol/B3: 3.82563
  Sterimol/B4: 5.66963  Sterimol/L: 14.7529 
 
 Surface and Volume Properties
  Accessible surface: 473.1  Positive charged surface: 354.259  Negative charged surface: 118.841  Volume: 249
  Hydrophobic surface: 424.136  Hydrophilic surface: 48.964
 
 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:


MMs00084849
ASINEX-ZINC00176115