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COMGENEX-ZINC04918736

 MMsINC code: MMs01168645
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2785 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: 0.061396  Sterimol/B1: 4.0044  Sterimol/B2: 4.11624  Sterimol/B3: 4.84367
  Sterimol/B4: 7.9845  Sterimol/L: 18.0785 
 
 Surface and Volume Properties
  Accessible surface: 699.663  Positive charged surface: 453.354  Negative charged surface: 246.309  Volume: 390.25
  Hydrophobic surface: 604.147  Hydrophilic surface: 95.516
 
 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.