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NCID-ZINC01710685

 MMsINC code: MMs02337880
Type: Neutral
Formula: C13H24N3+
SMILES:   [NH+](CCNc1ccc(cc1N)C)(CC)CC
InChI:   InChI=1/C13H23N3/c1-4-16(5-2)9-8-15-13-7-6-11(3)10-12(13)14/h6-7,10,15H,4-5,8-9,14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.356 g/mol  logS: -1.90406  SlogP: 0.91382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066158  Sterimol/B1: 2.26015  Sterimol/B2: 2.95284  Sterimol/B3: 4.26723
  Sterimol/B4: 6.63063  Sterimol/L: 14.8722 
 
 Surface and Volume Properties
  Accessible surface: 512.387  Positive charged surface: 385.856  Negative charged surface: 126.531  Volume: 255.625
  Hydrophobic surface: 388.958  Hydrophilic surface: 123.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs02337881
NCID-ZINC01710685