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COMGENEX-ZINC04378708

 MMsINC code: MMs01134534
Type: Neutral
Formula: C23H22FN3O3
SMILES:   Fc1ccccc1CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)COCc1ccccc1
InChI:   InChI=1/C23H22FN3O3/c24-19-9-5-4-8-17(19)12-21-25-20-10-11-27(13-18(20)23(29)26-21)22(28)15-30-14-16-6-2-1-3-7-16/h1-9H,10-15H2,(H,25,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.445 g/mol  logS: -5.10722  SlogP: 2.86607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687751  Sterimol/B1: 3.33964  Sterimol/B2: 3.61552  Sterimol/B3: 4.95125
  Sterimol/B4: 6.80333  Sterimol/L: 19.9574 
 
 Surface and Volume Properties
  Accessible surface: 700.122  Positive charged surface: 438.183  Negative charged surface: 261.939  Volume: 381.75
  Hydrophobic surface: 575.115  Hydrophilic surface: 125.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.