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ENAMINE-ZINC05602962

 MMsINC code: MMs01626634
Type: Neutral
Formula: C11H15N2+
SMILES:   [NH2+]=C1N(CCC1)c1cc(ccc1)C
InChI:   InChI=1/C11H14N2/c1-9-4-2-5-10(8-9)13-7-3-6-11(13)12/h2,4-5,8,12H,3,6-7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.255 g/mol  logS: -2.3638  SlogP: 0.75282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760008  Sterimol/B1: 2.70983  Sterimol/B2: 2.76419  Sterimol/B3: 3.27524
  Sterimol/B4: 5.81634  Sterimol/L: 11.6778 
 
 Surface and Volume Properties
  Accessible surface: 396.742  Positive charged surface: 286.183  Negative charged surface: 110.56  Volume: 191.75
  Hydrophobic surface: 331.068  Hydrophilic surface: 65.674
 
 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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Ions/Tautomers related molecules


MMs01626635
ENAMINE-ZINC05602962