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COMGENEX-ZINC04417546

 MMsINC code: MMs01137422
Type: Neutral
Formula: C24H32N4O2
SMILES:   O=C(NC1CCCCC1)c1cc(NC(=O)Nc2cccc(C)c2C)ccc1N(C)C
InChI:   InChI=1/C24H32N4O2/c1-16-9-8-12-21(17(16)2)27-24(30)26-19-13-14-22(28(3)4)20(15-19)23(29)25-18-10-6-5-7-11-18/h8-9,12-15,18H,5-7,10-11H2,1-4H3,(H,25,29)(H2,26,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -5.43112  SlogP: 5.07594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467424  Sterimol/B1: 3.5325  Sterimol/B2: 3.85346  Sterimol/B3: 5.82387
  Sterimol/B4: 7.65039  Sterimol/L: 16.9038 
 
 Surface and Volume Properties
  Accessible surface: 731.265  Positive charged surface: 535.69  Negative charged surface: 195.575  Volume: 418.25
  Hydrophobic surface: 658.109  Hydrophilic surface: 73.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.