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COMGENEX-ZINC06836332

 MMsINC code: MMs01214973
Type: Neutral
Formula: C24H27N5O2
SMILES:   O(C)c1cc(NC(=O)N2CCN(CC2)c2nc(nc(c2)C)-c2ccc(cc2)C)ccc1
InChI:   InChI=1/C24H27N5O2/c1-17-7-9-19(10-8-17)23-25-18(2)15-22(27-23)28-11-13-29(14-12-28)24(30)26-20-5-4-6-21(16-20)31-3/h4-10,15-16H,11-14H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.513 g/mol  logS: -5.93026  SlogP: 4.12314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558713  Sterimol/B1: 2.37569  Sterimol/B2: 4.01231  Sterimol/B3: 5.26548
  Sterimol/B4: 10.4696  Sterimol/L: 20.9874 
 
 Surface and Volume Properties
  Accessible surface: 740.693  Positive charged surface: 514.201  Negative charged surface: 221.345  Volume: 411
  Hydrophobic surface: 666.748  Hydrophilic surface: 73.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.