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PUBCHEM-ZINC05032630

 MMsINC code: MMs03191114
Type: Neutral
Formula: C20H29FN2
SMILES:   Fc1cc(ccc1)CN1CCN2C(CCC2)C1C1CCCCC1
InChI:   InChI=1/C20H29FN2/c21-18-9-4-6-16(14-18)15-23-13-12-22-11-5-10-19(22)20(23)17-7-2-1-3-8-17/h4,6,9,14,17,19-20H,1-3,5,7-8,10-13,15H2/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=232.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.464 g/mol  logS: -4.32479  SlogP: 4.321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195911  Sterimol/B1: 3.10151  Sterimol/B2: 4.83226  Sterimol/B3: 4.88246
  Sterimol/B4: 5.69615  Sterimol/L: 14.0741 
 
 Surface and Volume Properties
  Accessible surface: 539.345  Positive charged surface: 395.245  Negative charged surface: 144.101  Volume: 319.5
  Hydrophobic surface: 536.291  Hydrophilic surface: 3.054
 
 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


MMs03191115
PUBCHEM-ZINC05032630