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CHEMBLOCK-ZINC04728058

 MMsINC code: MMs00575034
Type: Neutral
Formula: C21H20FN3O3
SMILES:   Fc1ccc(N2C(=O)C(NCCc3c4cc(OC)ccc4[nH]c3)CC2=O)cc1
InChI:   InChI=1/C21H20FN3O3/c1-28-16-6-7-18-17(10-16)13(12-24-18)8-9-23-19-11-20(26)25(21(19)27)15-4-2-14(22)3-5-15/h2-7,10,12,19,23-24H,8-9,11H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.407 g/mol  logS: -4.13062  SlogP: 2.77977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516945  Sterimol/B1: 2.90327  Sterimol/B2: 3.52143  Sterimol/B3: 4.45469
  Sterimol/B4: 7.24516  Sterimol/L: 19.6756 
 
 Surface and Volume Properties
  Accessible surface: 656.973  Positive charged surface: 401.863  Negative charged surface: 250.115  Volume: 354.375
  Hydrophobic surface: 516.989  Hydrophilic surface: 139.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.