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COMGENEX-ZINC04882911

 MMsINC code: MMs01166048
Type: Neutral
Formula: C21H27FN2O4
SMILES:   Fc1ccc(cc1)C1CC(=O)N(CC(=O)NC(CC)C)C(C)=C1C(OCC)=O
InChI:   InChI=1/C21H27FN2O4/c1-5-13(3)23-18(25)12-24-14(4)20(21(27)28-6-2)17(11-19(24)26)15-7-9-16(22)10-8-15/h7-10,13,17H,5-6,11-12H2,1-4H3,(H,23,25)/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.455 g/mol  logS: -4.03925  SlogP: 2.8934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739252  Sterimol/B1: 3.81093  Sterimol/B2: 4.07355  Sterimol/B3: 4.89156
  Sterimol/B4: 6.62353  Sterimol/L: 16.9067 
 
 Surface and Volume Properties
  Accessible surface: 662.932  Positive charged surface: 430.82  Negative charged surface: 232.112  Volume: 376.375
  Hydrophobic surface: 518.523  Hydrophilic surface: 144.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.