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NCID-ZINC01606531

 MMsINC code: MMs02258495
Type: Neutral
Formula: C13H20N3+
SMILES:   [NH+]=1CCCNC=1c1ccc(NCCC)cc1
InChI:   InChI=1/C13H19N3/c1-2-8-14-12-6-4-11(5-7-12)13-15-9-3-10-16-13/h4-7,14H,2-3,8-10H2,1H3,(H,15,16)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.89903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.324 g/mol  logS: -2.27744  SlogP: 0.329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325509  Sterimol/B1: 2.83867  Sterimol/B2: 2.97233  Sterimol/B3: 3.41053
  Sterimol/B4: 4.79531  Sterimol/L: 16.8028 
 
 Surface and Volume Properties
  Accessible surface: 488.581  Positive charged surface: 389.572  Negative charged surface: 99.0089  Volume: 240.375
  Hydrophobic surface: 386.884  Hydrophilic surface: 101.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02258496
NCID-ZINC01606531