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AURORAFEINCHEMIE-ZINC05348905

 MMsINC code: MMs00474628
Type: Neutral
Formula: C20H22FN3O3
SMILES:   Fc1cc2c(NC(=O)C23N2C(C4C3C(=O)N(C(CC)C)C4=O)CCC2)cc1
InChI:   InChI=1/C20H22FN3O3/c1-3-10(2)24-17(25)15-14-5-4-8-23(14)20(16(15)18(24)26)12-9-11(21)6-7-13(12)22-19(20)27/h6-7,9-10,14-16H,3-5,8H2,1-2H3,(H,22,27)/t10-,14-,15-,16+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=68.0932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.412 g/mol  logS: -3.57534  SlogP: 2.1623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286522  Sterimol/B1: 2.33769  Sterimol/B2: 3.39065  Sterimol/B3: 5.86386
  Sterimol/B4: 8.19166  Sterimol/L: 12.2191 
 
 Surface and Volume Properties
  Accessible surface: 532.628  Positive charged surface: 330.557  Negative charged surface: 202.071  Volume: 332.75
  Hydrophobic surface: 391.459  Hydrophilic surface: 141.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.