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ENAMINE-ZINC05424934

 MMsINC code: MMs01611447
Type: Neutral
Formula: C20H20N4O
SMILES:   O=C(Nc1ccc(N2CCCCC2)cc1)c1nc2c(nc1)cccc2
InChI:   InChI=1/C20H20N4O/c25-20(19-14-21-17-6-2-3-7-18(17)23-19)22-15-8-10-16(11-9-15)24-12-4-1-5-13-24/h2-3,6-11,14H,1,4-5,12-13H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.407 g/mol  logS: -3.48855  SlogP: 3.8724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201388  Sterimol/B1: 3.02317  Sterimol/B2: 3.42606  Sterimol/B3: 3.47942
  Sterimol/B4: 4.90605  Sterimol/L: 20.3013 
 
 Surface and Volume Properties
  Accessible surface: 596.722  Positive charged surface: 402.485  Negative charged surface: 194.237  Volume: 325.75
  Hydrophobic surface: 499.636  Hydrophilic surface: 97.086
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.