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COMGENEX-ZINC00747478

 MMsINC code: MMs01127288
Type: Neutral
Formula: C24H32N4O2
SMILES:   O=C(NC(C)C)c1cc(NC(=O)Nc2ccc(cc2)C(C)C)ccc1N1CCCC1
InChI:   InChI=1/C24H32N4O2/c1-16(2)18-7-9-19(10-8-18)26-24(30)27-20-11-12-22(28-13-5-6-14-28)21(15-20)23(29)25-17(3)4/h7-12,15-17H,5-6,13-14H2,1-4H3,(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)=155.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -6.03675  SlogP: 5.1924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507763  Sterimol/B1: 3.45065  Sterimol/B2: 4.49762  Sterimol/B3: 5.52039
  Sterimol/B4: 6.80501  Sterimol/L: 20.1707 
 
 Surface and Volume Properties
  Accessible surface: 749.773  Positive charged surface: 531.506  Negative charged surface: 218.267  Volume: 418.5
  Hydrophobic surface: 571.243  Hydrophilic surface: 178.53
 
 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.