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PUBCHEM-ZINC03687882

 MMsINC code: MMs03042346
Type: Neutral
Formula: C22H27FN2
SMILES:   Fc1cc(ccc1)-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCCN
InChI:   InChI=1/C22H27FN2/c1-3-15(2)16-10-11-21-20(14-16)19(9-4-5-12-24)22(25-21)17-7-6-8-18(23)13-17/h6-8,10-11,13-15,25H,3-5,9,12,24H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.47 g/mol  logS: -6.51445  SlogP: 5.76887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834693  Sterimol/B1: 2.8668  Sterimol/B2: 4.73256  Sterimol/B3: 5.71934
  Sterimol/B4: 6.38659  Sterimol/L: 16.7539 
 
 Surface and Volume Properties
  Accessible surface: 639.893  Positive charged surface: 426.018  Negative charged surface: 209.581  Volume: 355.125
  Hydrophobic surface: 509.435  Hydrophilic surface: 130.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042347
PUBCHEM-ZINC03687882