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PUBCHEM-ZINC05996382

 MMsINC code: MMs03480379
Type: Neutral
Formula: C9H12FN
SMILES:   Fc1ccc(cc1)CCNC
InChI:   InChI=1/C9H12FN/c1-11-7-6-8-2-4-9(10)5-3-8/h2-5,11H,6-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.2 g/mol  logS: -1.48183  SlogP: 1.58757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887732  Sterimol/B1: 2.1479  Sterimol/B2: 3.48515  Sterimol/B3: 3.75609
  Sterimol/B4: 3.8584  Sterimol/L: 12.5822 
 
 Surface and Volume Properties
  Accessible surface: 362.744  Positive charged surface: 246.105  Negative charged surface: 116.638  Volume: 160.25
  Hydrophobic surface: 336.161  Hydrophilic surface: 26.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03480380
PUBCHEM-ZINC05996382