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COMGENEX-ZINC06773401

 MMsINC code: MMs01205309
Type: Neutral
Formula: C20H18FN3O3
SMILES:   Fc1ccc(N2C(=O)c3c(N(C(C(=O)NC4CC4)C)C2=O)cccc3)cc1
InChI:   InChI=1/C20H18FN3O3/c1-12(18(25)22-14-8-9-14)23-17-5-3-2-4-16(17)19(26)24(20(23)27)15-10-6-13(21)7-11-15/h2-7,10-12,14H,8-9H2,1H3,(H,22,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.38 g/mol  logS: -4.89692  SlogP: 3.0796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12884  Sterimol/B1: 2.19062  Sterimol/B2: 5.75534  Sterimol/B3: 5.96592
  Sterimol/B4: 7.14222  Sterimol/L: 14.4948 
 
 Surface and Volume Properties
  Accessible surface: 610.338  Positive charged surface: 335.728  Negative charged surface: 274.611  Volume: 334.5
  Hydrophobic surface: 476.57  Hydrophilic surface: 133.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.