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COMGENEX-ZINC04594168

 MMsINC code: MMs01151202
Type: Neutral
Formula: C25H29N5O
SMILES:   O=C(Nc1cc(ccc1)CC)N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1
InChI:   InChI=1/C25H29N5O/c1-4-18-10-9-13-20(16-18)26-25(31)30-15-14-22-21(17-30)24(29(3)5-2)28-23(27-22)19-11-7-6-8-12-19/h6-13,16H,4-5,14-15,17H2,1-3H3,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -6.57043  SlogP: 5.01864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596729  Sterimol/B1: 2.57715  Sterimol/B2: 4.35381  Sterimol/B3: 5.7484
  Sterimol/B4: 8.86187  Sterimol/L: 19.4899 
 
 Surface and Volume Properties
  Accessible surface: 744.007  Positive charged surface: 508.953  Negative charged surface: 229.564  Volume: 419.25
  Hydrophobic surface: 640.326  Hydrophilic surface: 103.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.