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CHEMDIV-ZINC06806752

 MMsINC code: MMs01034203
Type: Neutral
Formula: C24H27FN2O2
SMILES:   Fc1ccc(cc1)Cn1c(C)c(CNCC(C)c2ccccc2)c(C(O)=O)c1C
InChI:   InChI=1/C24H27FN2O2/c1-16(20-7-5-4-6-8-20)13-26-14-22-17(2)27(18(3)23(22)24(28)29)15-19-9-11-21(25)12-10-19/h4-12,16,26H,13-15H2,1-3H3,(H,28,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.49 g/mol  logS: -4.15281  SlogP: 5.41664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633036  Sterimol/B1: 3.06542  Sterimol/B2: 3.55219  Sterimol/B3: 4.32756
  Sterimol/B4: 7.47052  Sterimol/L: 19.517 
 
 Surface and Volume Properties
  Accessible surface: 693.203  Positive charged surface: 396.506  Negative charged surface: 296.696  Volume: 396
  Hydrophobic surface: 563.393  Hydrophilic surface: 129.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.