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COMGENEX-ZINC06771412

 MMsINC code: MMs01204374
Type: Neutral
Formula: C24H33FN4O2
SMILES:   Fc1ccccc1C1N(CCn2c1ccc2)C(=O)CN(CC(C)C)C(=O)NC(C)(C)C
InChI:   InChI=1/C24H33FN4O2/c1-17(2)15-28(23(31)26-24(3,4)5)16-21(30)29-14-13-27-12-8-11-20(27)22(29)18-9-6-7-10-19(18)25/h6-12,17,22H,13-16H2,1-5H3,(H,26,31)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.552 g/mol  logS: -3.74707  SlogP: 4.3868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783729  Sterimol/B1: 2.88698  Sterimol/B2: 4.10385  Sterimol/B3: 4.61552
  Sterimol/B4: 8.35033  Sterimol/L: 16.1935 
 
 Surface and Volume Properties
  Accessible surface: 697.331  Positive charged surface: 465.713  Negative charged surface: 231.618  Volume: 428.625
  Hydrophobic surface: 568.145  Hydrophilic surface: 129.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.