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CHEMBRIDGE-ZINC04170454

 MMsINC code: MMs00764394
Type: Neutral
Formula: C18H27FN2
SMILES:   Fc1ccccc1CN1CCN(CC1)C1CC(CCC1)C
InChI:   InChI=1/C18H27FN2/c1-15-5-4-7-17(13-15)21-11-9-20(10-12-21)14-16-6-2-3-8-18(16)19/h2-3,6,8,15,17H,4-5,7,9-14H2,1H3/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.426 g/mol  logS: -3.5844  SlogP: 3.7884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124197  Sterimol/B1: 2.56061  Sterimol/B2: 2.72675  Sterimol/B3: 5.45263
  Sterimol/B4: 6.21148  Sterimol/L: 15.5445 
 
 Surface and Volume Properties
  Accessible surface: 545.607  Positive charged surface: 410.132  Negative charged surface: 135.475  Volume: 305.25
  Hydrophobic surface: 517.12  Hydrophilic surface: 28.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00764395
CHEMBRIDGE-ZINC04170454