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COMGENEX-ZINC06706412

 MMsINC code: MMs01189407
Type: Neutral
Formula: C17H21FN4O
SMILES:   Fc1ccc(cc1)C1NC(Cc2nc[nH]c12)C(=O)NCC(C)C
InChI:   InChI=1/C17H21FN4O/c1-10(2)8-19-17(23)14-7-13-16(21-9-20-13)15(22-14)11-3-5-12(18)6-4-11/h3-6,9-10,14-15,22H,7-8H2,1-2H3,(H,19,23)(H,20,21)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.38 g/mol  logS: -3.18551  SlogP: 2.02017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569257  Sterimol/B1: 2.84763  Sterimol/B2: 3.59379  Sterimol/B3: 3.92237
  Sterimol/B4: 7.21936  Sterimol/L: 17.0254 
 
 Surface and Volume Properties
  Accessible surface: 567.576  Positive charged surface: 381.637  Negative charged surface: 185.94  Volume: 301.875
  Hydrophobic surface: 440.189  Hydrophilic surface: 127.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.