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PUBCHEM-ZINC05158057

 MMsINC code: MMs03214385
Type: Ionized
Formula: C13H23N3+2
SMILES:   [NH3+]CCN(Cc1ccccc1C=C)CC[NH3+]
InChI:   InChI=1/C13H21N3/c1-2-12-5-3-4-6-13(12)11-16(9-7-14)10-8-15/h2-6H,1,7-11,14-15H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.348 g/mol  logS: -1.68696  SlogP: -0.1182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198771  Sterimol/B1: 2.12731  Sterimol/B2: 2.29121  Sterimol/B3: 4.79907
  Sterimol/B4: 9.11069  Sterimol/L: 12.6147 
 
 Surface and Volume Properties
  Accessible surface: 490.483  Positive charged surface: 393.13  Negative charged surface: 97.3527  Volume: 255.25
  Hydrophobic surface: 301.869  Hydrophilic surface: 188.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03214384
PUBCHEM-ZINC05158057