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ENAMINE-ZINC03345345

 MMsINC code: MMs01385902
Type: Neutral
Formula: C20H23FN2O
SMILES:   Fc1ccc(N2CCN(CC2)Cc2cc3CCCc3cc2O)cc1
InChI:   InChI=1/C20H23FN2O/c21-18-4-6-19(7-5-18)23-10-8-22(9-11-23)14-17-12-15-2-1-3-16(15)13-20(17)24/h4-7,12-13,24H,1-3,8-11,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.415 g/mol  logS: -4.42097  SlogP: 3.60854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842745  Sterimol/B1: 3.03542  Sterimol/B2: 3.15801  Sterimol/B3: 4.50601
  Sterimol/B4: 6.35593  Sterimol/L: 17.4415 
 
 Surface and Volume Properties
  Accessible surface: 582.817  Positive charged surface: 403.677  Negative charged surface: 179.14  Volume: 321.75
  Hydrophobic surface: 526.804  Hydrophilic surface: 56.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01385903
ENAMINE-ZINC03345345