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ASINEX-ZINC04170431

 MMsINC code: MMs00314590
Type: Neutral
Formula: C19H25FN2
SMILES:   Fc1ccccc1CN1CCN(CC1)CC1C2CC(C1)C=C2
InChI:   InChI=1/C19H25FN2/c20-19-4-2-1-3-17(19)13-21-7-9-22(10-8-21)14-18-12-15-5-6-16(18)11-15/h1-6,15-16,18H,7-14H2/t15-,16+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.421 g/mol  logS: -3.02127  SlogP: 3.4219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837843  Sterimol/B1: 2.43092  Sterimol/B2: 2.96273  Sterimol/B3: 4.26122
  Sterimol/B4: 6.6474  Sterimol/L: 15.8146 
 
 Surface and Volume Properties
  Accessible surface: 556.125  Positive charged surface: 405.192  Negative charged surface: 150.933  Volume: 314.75
  Hydrophobic surface: 516.526  Hydrophilic surface: 39.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00314591
ASINEX-ZINC04170431