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PUBCHEM-ZINC02599270

 MMsINC code: MMs02905693
Type: Ionized
Formula: C11H17N2+
SMILES:   [NH2+]=C(N)c1ccc(cc1)CCCC
InChI:   InChI=1/C11H16N2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H3,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -3.83295  SlogP: 0.49357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687232  Sterimol/B1: 2.46205  Sterimol/B2: 2.85806  Sterimol/B3: 4.18699
  Sterimol/B4: 4.30081  Sterimol/L: 14.561 
 
 Surface and Volume Properties
  Accessible surface: 427.349  Positive charged surface: 318.126  Negative charged surface: 109.222  Volume: 203
  Hydrophobic surface: 279.183  Hydrophilic surface: 148.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02905692
PUBCHEM-ZINC02599270