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PUBCHEM-ZINC03687753

 MMsINC code: MMs03042254
Type: Neutral
Formula: C22H27FN2O
SMILES:   Fc1c2[nH]c(-c3ccc(OCCCC)cc3)c(c2ccc1)CCCCN
InChI:   InChI=1/C22H27FN2O/c1-2-3-15-26-17-12-10-16(11-13-17)21-18(7-4-5-14-24)19-8-6-9-20(23)22(19)25-21/h6,8-13,25H,2-5,7,14-15,24H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.469 g/mol  logS: -5.58945  SlogP: 5.43427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556027  Sterimol/B1: 2.82169  Sterimol/B2: 4.65863  Sterimol/B3: 5.62222
  Sterimol/B4: 7.68315  Sterimol/L: 19.1456 
 
 Surface and Volume Properties
  Accessible surface: 676.7  Positive charged surface: 461.423  Negative charged surface: 210.268  Volume: 365.125
  Hydrophobic surface: 559.992  Hydrophilic surface: 116.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03042255
PUBCHEM-ZINC03687753