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PUBCHEM-ZINC04689825

 MMsINC code: MMs03157143
Type: Neutral
Formula: C13H18FN
SMILES:   Fc1ccccc1CN1CCC(CC1)C
InChI:   InChI=1/C13H18FN/c1-11-6-8-15(9-7-11)10-12-4-2-3-5-13(12)14/h2-5,11H,6-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.292 g/mol  logS: -2.82068  SlogP: 3.324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148054  Sterimol/B1: 2.81483  Sterimol/B2: 3.24424  Sterimol/B3: 4.25575
  Sterimol/B4: 5.00587  Sterimol/L: 13.2225 
 
 Surface and Volume Properties
  Accessible surface: 428.125  Positive charged surface: 301.081  Negative charged surface: 127.044  Volume: 219.25
  Hydrophobic surface: 402.821  Hydrophilic surface: 25.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs03157144
PUBCHEM-ZINC04689825