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COMGENEX-ZINC06834796

 MMsINC code: MMs01213781
Type: Neutral
Formula: C24H26FN3O3
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CCN(CC1)C(OCC)=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H26FN3O3/c1-2-31-24(30)28-12-10-27(11-13-28)23(29)15-20(17-6-5-7-18(25)14-17)21-16-26-22-9-4-3-8-19(21)22/h3-9,14,16,20,26H,2,10-13,15H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.488 g/mol  logS: -4.2152  SlogP: 4.1297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107239  Sterimol/B1: 2.66028  Sterimol/B2: 3.90491  Sterimol/B3: 5.29485
  Sterimol/B4: 9.00198  Sterimol/L: 19.0701 
 
 Surface and Volume Properties
  Accessible surface: 714.248  Positive charged surface: 472.128  Negative charged surface: 238.095  Volume: 403.75
  Hydrophobic surface: 598.386  Hydrophilic surface: 115.862
 
 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.