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COMGENEX-ZINC05096298

 MMsINC code: MMs01174333
Type: Neutral
Formula: C24H36N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)CC(C)C)CN(CCC)C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C24H36N4O2/c1-6-14-27(24(30)25-21-12-10-20(7-2)11-13-21)18-23(29)28(16-19(3)4)17-22-9-8-15-26(22)5/h8-13,15,19H,6-7,14,16-18H2,1-5H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -3.8957  SlogP: 5.14177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104678  Sterimol/B1: 2.37633  Sterimol/B2: 2.95335  Sterimol/B3: 5.698
  Sterimol/B4: 12.1867  Sterimol/L: 18.4253 
 
 Surface and Volume Properties
  Accessible surface: 749.569  Positive charged surface: 514.848  Negative charged surface: 234.72  Volume: 437.5
  Hydrophobic surface: 607.701  Hydrophilic surface: 141.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.