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PUBCHEM-ZINC05929874

 MMsINC code: MMs03448739
Type: Ionized
Formula: C9H15N2+
SMILES:   [NH3+]CC(C)c1ccccc1N
InChI:   InChI=1/C9H14N2/c1-7(6-10)8-4-2-3-5-9(8)11/h2-5,7H,6,10-11H2,1H3/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.233 g/mol  logS: -1.00953  SlogP: 0.6142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148688  Sterimol/B1: 2.3626  Sterimol/B2: 2.6633  Sterimol/B3: 4.23117
  Sterimol/B4: 5.64334  Sterimol/L: 10.8954 
 
 Surface and Volume Properties
  Accessible surface: 360.029  Positive charged surface: 270.27  Negative charged surface: 89.7587  Volume: 170.375
  Hydrophobic surface: 224.253  Hydrophilic surface: 135.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03448738
PUBCHEM-ZINC05929874