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COMGENEX-ZINC04589904

 MMsINC code: MMs01150274
Type: Neutral
Formula: C25H38N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)CC(C)C)CN(C(CC)C)C(=O)Nc1cc(ccc1)CC
InChI:   InChI=1/C25H38N4O2/c1-7-20(5)29(25(31)26-22-12-9-11-21(8-2)15-22)18-24(30)28(16-19(3)4)17-23-13-10-14-27(23)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H,26,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.605 g/mol  logS: -4.22291  SlogP: 5.53027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156878  Sterimol/B1: 5.05979  Sterimol/B2: 5.60626  Sterimol/B3: 5.67199
  Sterimol/B4: 6.15378  Sterimol/L: 19.571 
 
 Surface and Volume Properties
  Accessible surface: 737.519  Positive charged surface: 504.915  Negative charged surface: 232.605  Volume: 453.875
  Hydrophobic surface: 596.983  Hydrophilic surface: 140.536
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.