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COMGENEX-ZINC06723056

MMsINC code: MMs01193729

Type: Neutral
Formula: C24H27FN4O2
SMILES:   Fc1ccccc1C(=O)Nc1cc2cc(n(c2cc1)CC)C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C24H27FN4O2/c1-3-27-11-13-28(14-12-27)24(31)22-16-17-15-18(9-10-21(17)29(22)4-2)26-23(30)19-7-5-6-8-20(19)25/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=136.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.504 g/mol  logS: -4.72797  SlogP: 4.0967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335044  Sterimol/B1: 2.2007  Sterimol/B2: 2.47336  Sterimol/B3: 5.40415
  Sterimol/B4: 9.50849  Sterimol/L: 20.2194 
 
 Surface and Volume Properties
  Accessible surface: 710.286  Positive charged surface: 462.229  Negative charged surface: 242.624  Volume: 404.5
  Hydrophobic surface: 602.249  Hydrophilic surface: 108.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01193730
COMGENEX-ZINC06723056