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CHEMDIV-ZINC05150695

 MMsINC code: MMs00992966
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(Nc1cc(ccc1)CC)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C
InChI:   InChI=1/C26H28N4O/c1-5-20-10-9-11-21(16-20)28-24(31)15-14-23-17(2)25-19(4)29-30(26(25)27-18(23)3)22-12-7-6-8-13-22/h6-13,16H,5,14-15H2,1-4H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -7.36761  SlogP: 5.4794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503553  Sterimol/B1: 2.20509  Sterimol/B2: 3.89202  Sterimol/B3: 5.69533
  Sterimol/B4: 6.79373  Sterimol/L: 21.3974 
 
 Surface and Volume Properties
  Accessible surface: 738.915  Positive charged surface: 449.562  Negative charged surface: 284.125  Volume: 422.75
  Hydrophobic surface: 661.221  Hydrophilic surface: 77.694
 
 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.