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COMGENEX-ZINC06713425

 MMsINC code: MMs01192383
Type: Neutral
Formula: C23H27FN2O2
SMILES:   Fc1ccc(cc1)C(CC(=O)NCCCOC)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C23H27FN2O2/c1-3-26-16-21(19-7-4-5-8-22(19)26)20(17-9-11-18(24)12-10-17)15-23(27)25-13-6-14-28-2/h4-5,7-12,16,20H,3,6,13-15H2,1-2H3,(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.479 g/mol  logS: -4.26737  SlogP: 4.7414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136623  Sterimol/B1: 2.15882  Sterimol/B2: 2.34523  Sterimol/B3: 8.25545
  Sterimol/B4: 9.44309  Sterimol/L: 18.8387 
 
 Surface and Volume Properties
  Accessible surface: 699.459  Positive charged surface: 485.738  Negative charged surface: 209.675  Volume: 384
  Hydrophobic surface: 627.249  Hydrophilic surface: 72.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.