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AURORAFEINCHEMIE-ZINC05350463

 MMsINC code: MMs00474725
Type: Neutral
Formula: C18H20FN3O3
SMILES:   Fc1cc2c(NC(=O)C23NC(C2C3C(=O)N(CCCC)C2=O)C)cc1
InChI:   InChI=1/C18H20FN3O3/c1-3-4-7-22-15(23)13-9(2)21-18(14(13)16(22)24)11-8-10(19)5-6-12(11)20-17(18)25/h5-6,8-9,13-14,21H,3-4,7H2,1-2H3,(H,20,25)/t9-,13-,14+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.374 g/mol  logS: -3.40723  SlogP: 1.6776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11867  Sterimol/B1: 2.31644  Sterimol/B2: 4.77563  Sterimol/B3: 5.93602
  Sterimol/B4: 6.10916  Sterimol/L: 13.6208 
 
 Surface and Volume Properties
  Accessible surface: 526.379  Positive charged surface: 331.082  Negative charged surface: 195.297  Volume: 307.875
  Hydrophobic surface: 361.973  Hydrophilic surface: 164.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.