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PUBCHEM-ZINC03726426

 MMsINC code: MMs03058490
Type: Neutral
Formula: C12H17FN2
SMILES:   Fc1ccc(cc1)C(N1CCNCC1)C
InChI:   InChI=1/C12H17FN2/c1-10(15-8-6-14-7-9-15)11-2-4-12(13)5-3-11/h2-5,10,14H,6-9H2,1H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.28 g/mol  logS: -1.7943  SlogP: 1.8874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176562  Sterimol/B1: 2.14435  Sterimol/B2: 3.19976  Sterimol/B3: 4.03683
  Sterimol/B4: 6.82194  Sterimol/L: 12.3928 
 
 Surface and Volume Properties
  Accessible surface: 416.542  Positive charged surface: 298.848  Negative charged surface: 117.694  Volume: 212.75
  Hydrophobic surface: 368.406  Hydrophilic surface: 48.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03058491
PUBCHEM-ZINC03726426