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CHEMDIV-ZINC06901239

 MMsINC code: MMs01059165
Type: Neutral
Formula: C26H25FN2O2
SMILES:   Fc1ccc(cc1)CNCc1c2c(n(Cc3ccccc3C)c1C(O)=O)cc(cc2)C
InChI:   InChI=1/C26H25FN2O2/c1-17-7-12-22-23(15-28-14-19-8-10-21(27)11-9-19)25(26(30)31)29(24(22)13-17)16-20-6-4-3-5-18(20)2/h3-13,28H,14-16H2,1-2H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.496 g/mol  logS: -6.21023  SlogP: 6.23274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211019  Sterimol/B1: 2.27901  Sterimol/B2: 3.72013  Sterimol/B3: 5.3636
  Sterimol/B4: 10.6981  Sterimol/L: 14.8678 
 
 Surface and Volume Properties
  Accessible surface: 688.847  Positive charged surface: 398.649  Negative charged surface: 286.109  Volume: 409
  Hydrophobic surface: 596.35  Hydrophilic surface: 92.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.