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ENAMINE-ZINC05265149

 MMsINC code: MMs01605186
Type: Neutral
Formula: C21H24N8O
SMILES:   OCCNc1nc2c(n1Cc1nc(nc(n1)N)Nc1ccccc1CC)cccc2
InChI:   InChI=1/C21H24N8O/c1-2-14-7-3-4-8-15(14)24-20-27-18(26-19(22)28-20)13-29-17-10-6-5-9-16(17)25-21(29)23-11-12-30/h3-10,30H,2,11-13H2,1H3,(H,23,25)(H3,22,24,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.478 g/mol  logS: -5.77966  SlogP: 2.82837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807511  Sterimol/B1: 3.97837  Sterimol/B2: 3.99616  Sterimol/B3: 4.67812
  Sterimol/B4: 8.55335  Sterimol/L: 16.6677 
 
 Surface and Volume Properties
  Accessible surface: 675.813  Positive charged surface: 472.95  Negative charged surface: 202.864  Volume: 388.5
  Hydrophobic surface: 473.004  Hydrophilic surface: 202.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.