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ENAMINE-ZINC05602948

 MMsINC code: MMs01626630
Type: Neutral
Formula: C11H15N2+
SMILES:   [NH2+]=C1N(CCC1)c1ccccc1C
InChI:   InChI=1/C11H14N2/c1-9-5-2-3-6-10(9)13-8-4-7-11(13)12/h2-3,5-6,12H,4,7-8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.255 g/mol  logS: -2.05035  SlogP: 0.75282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177097  Sterimol/B1: 2.21509  Sterimol/B2: 2.28813  Sterimol/B3: 4.28148
  Sterimol/B4: 6.01444  Sterimol/L: 11.2202 
 
 Surface and Volume Properties
  Accessible surface: 383.672  Positive charged surface: 275.216  Negative charged surface: 108.455  Volume: 191.625
  Hydrophobic surface: 326.509  Hydrophilic surface: 57.163
 
 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


MMs01626631
ENAMINE-ZINC05602948