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COMGENEX-ZINC04354485

 MMsINC code: MMs01131971
Type: Neutral
Formula: C22H21FN4O2
SMILES:   Fc1ccc(cc1)C1NC(=O)N(C2=C1C(=O)N(C2)CCc1ncccc1)CC=C
InChI:   InChI=1/C22H21FN4O2/c1-2-12-27-18-14-26(13-10-17-5-3-4-11-24-17)21(28)19(18)20(25-22(27)29)15-6-8-16(23)9-7-15/h2-9,11,20H,1,10,12-14H2,(H,25,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.434 g/mol  logS: -3.72682  SlogP: 2.90747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855814  Sterimol/B1: 2.22344  Sterimol/B2: 3.12737  Sterimol/B3: 4.3832
  Sterimol/B4: 12.2168  Sterimol/L: 16.0178 
 
 Surface and Volume Properties
  Accessible surface: 654.832  Positive charged surface: 403.611  Negative charged surface: 251.221  Volume: 372.375
  Hydrophobic surface: 507.522  Hydrophilic surface: 147.31
 
 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.