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ACROSORGANICS-ZINC00066094

 MMsINC code: MMs00003671
Type: Neutral
Formula: C10H14FN2+
SMILES:   Fc1ccc(N2CC[NH2+]CC2)cc1
InChI:   InChI=1/C10H13FN2/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.234 g/mol  logS: -1.49866  SlogP: 0.2091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907975  Sterimol/B1: 2.50947  Sterimol/B2: 3.04967  Sterimol/B3: 3.65887
  Sterimol/B4: 4.73532  Sterimol/L: 11.8767 
 
 Surface and Volume Properties
  Accessible surface: 383.672  Positive charged surface: 282.808  Negative charged surface: 100.865  Volume: 182.625
  Hydrophobic surface: 315.296  Hydrophilic surface: 68.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00003672
ACROSORGANICS-ZINC00066094