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ASINEX-ZINC04384537

 MMsINC code: MMs00329296
Type: Neutral
Formula: C10H12FN
SMILES:   Fc1ccc(cc1)C1CCNC1
InChI:   InChI=1/C10H12FN/c11-10-3-1-8(2-4-10)9-5-6-12-7-9/h1-4,9,12H,5-7H2/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.211 g/mol  logS: -1.707  SlogP: 1.9026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144519  Sterimol/B1: 2.52503  Sterimol/B2: 3.13842  Sterimol/B3: 3.64224
  Sterimol/B4: 5.19063  Sterimol/L: 11.1549 
 
 Surface and Volume Properties
  Accessible surface: 354.852  Positive charged surface: 237.142  Negative charged surface: 117.711  Volume: 167.625
  Hydrophobic surface: 321.036  Hydrophilic surface: 33.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00329297
ASINEX-ZINC04384537