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ENAMINE-ZINC06548007

 MMsINC code: MMs01670343
Type: Neutral
Formula: C23H24N6O2
SMILES:   O=C(NNC(=O)Cn1c2c(nc1CC)cccc2)c1ccc(-n2nc(cc2C)C)cc1
InChI:   InChI=1/C23H24N6O2/c1-4-21-24-19-7-5-6-8-20(19)28(21)14-22(30)25-26-23(31)17-9-11-18(12-10-17)29-16(3)13-15(2)27-29/h5-13H,4,14H2,1-3H3,(H,25,30)(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.485 g/mol  logS: -4.8983  SlogP: 3.12881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078883  Sterimol/B1: 2.50823  Sterimol/B2: 3.79699  Sterimol/B3: 5.62283
  Sterimol/B4: 8.84678  Sterimol/L: 21.1075 
 
 Surface and Volume Properties
  Accessible surface: 734.252  Positive charged surface: 431.99  Negative charged surface: 302.262  Volume: 403.5
  Hydrophobic surface: 587.813  Hydrophilic surface: 146.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.