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COMGENEX-ZINC04918742

 MMsINC code: MMs01168646
Type: Neutral
Formula: C23H25FN2O4
SMILES:   Fc1ccccc1Cn1c2cc(oc2cc1C(=O)N1CC(CCC1)C(OCC)=O)C
InChI:   InChI=1/C23H25FN2O4/c1-3-29-23(28)17-8-6-10-25(13-17)22(27)20-12-21-19(11-15(2)30-21)26(20)14-16-7-4-5-9-18(16)24/h4-5,7,9,11-12,17H,3,6,8,10,13-14H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.461 g/mol  logS: -4.74981  SlogP: 4.41182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960719  Sterimol/B1: 2.46473  Sterimol/B2: 4.687  Sterimol/B3: 5.46904
  Sterimol/B4: 6.28573  Sterimol/L: 18.493 
 
 Surface and Volume Properties
  Accessible surface: 677.187  Positive charged surface: 442.968  Negative charged surface: 234.219  Volume: 387.625
  Hydrophobic surface: 573.675  Hydrophilic surface: 103.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.