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COMGENEX-ZINC04923682

 MMsINC code: MMs01169454
Type: Neutral
Formula: C25H29FN2O2
SMILES:   Fc1ccccc1Cn1cccc1CN(CC(O)COCc1ccccc1)CC=C
InChI:   InChI=1/C25H29FN2O2/c1-2-14-27(18-24(29)20-30-19-21-9-4-3-5-10-21)17-23-12-8-15-28(23)16-22-11-6-7-13-25(22)26/h2-13,15,24,29H,1,14,16-20H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.517 g/mol  logS: -4.01359  SlogP: 5.0404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815283  Sterimol/B1: 2.40822  Sterimol/B2: 3.7905  Sterimol/B3: 4.06098
  Sterimol/B4: 10.9064  Sterimol/L: 18.1609 
 
 Surface and Volume Properties
  Accessible surface: 711.892  Positive charged surface: 439.628  Negative charged surface: 272.264  Volume: 417.375
  Hydrophobic surface: 607.909  Hydrophilic surface: 103.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs01169455
COMGENEX-ZINC04923682