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COMGENEX-ZINC04781540

 MMsINC code: MMs01160176
Type: Neutral
Formula: C24H25FN2O2
SMILES:   Fc1ccccc1-n1c(cc(C(=O)N2CC(OC(C2)C)C)c1C)-c1ccccc1
InChI:   InChI=1/C24H25FN2O2/c1-16-14-26(15-17(2)29-16)24(28)20-13-23(19-9-5-4-6-10-19)27(18(20)3)22-12-8-7-11-21(22)25/h4-13,16-17H,14-15H2,1-3H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.474 g/mol  logS: -5.53556  SlogP: 4.84122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101465  Sterimol/B1: 1.969  Sterimol/B2: 3.32313  Sterimol/B3: 5.12339
  Sterimol/B4: 9.29729  Sterimol/L: 16.0769 
 
 Surface and Volume Properties
  Accessible surface: 632.704  Positive charged surface: 386.569  Negative charged surface: 246.135  Volume: 384.625
  Hydrophobic surface: 550.312  Hydrophilic surface: 82.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.