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COMGENEX-ZINC06774209

 MMsINC code: MMs01206230
Type: Neutral
Formula: C24H34N4O
SMILES:   O=C(NC(CC)C)CCN(C1CCCCC1)c1nc(nc2c1cccc2)C1CC1
InChI:   InChI=1/C24H34N4O/c1-3-17(2)25-22(29)15-16-28(19-9-5-4-6-10-19)24-20-11-7-8-12-21(20)26-23(27-24)18-13-14-18/h7-8,11-12,17-19H,3-6,9-10,13-16H2,1-2H3,(H,25,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.563 g/mol  logS: -5.0487  SlogP: 4.9511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971706  Sterimol/B1: 3.36178  Sterimol/B2: 5.11519  Sterimol/B3: 6.31572
  Sterimol/B4: 7.34022  Sterimol/L: 17.8391 
 
 Surface and Volume Properties
  Accessible surface: 708.281  Positive charged surface: 490.909  Negative charged surface: 213.376  Volume: 411.125
  Hydrophobic surface: 571.193  Hydrophilic surface: 137.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.