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PUBCHEM-ZINC05694433

 MMsINC code: MMs03350987
Type: Neutral
Formula: C20H28N4O2
SMILES:   O=C(N1C(CCCC1C)C)Cn1c2c(nc1C(NC(=O)C)C)cccc2
InChI:   InChI=1/C20H28N4O2/c1-13-8-7-9-14(2)24(13)19(26)12-23-18-11-6-5-10-17(18)22-20(23)15(3)21-16(4)25/h5-6,10-11,13-15H,7-9,12H2,1-4H3,(H,21,25)/t13-,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -3.48626  SlogP: 3.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209708  Sterimol/B1: 2.34952  Sterimol/B2: 5.85238  Sterimol/B3: 7.2188
  Sterimol/B4: 7.29388  Sterimol/L: 14.6755 
 
 Surface and Volume Properties
  Accessible surface: 614.885  Positive charged surface: 402.929  Negative charged surface: 211.956  Volume: 355.875
  Hydrophobic surface: 490.057  Hydrophilic surface: 124.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.