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PUBCHEM-ZINC05794200

 MMsINC code: MMs03389004
Type: Neutral
Formula: C20H25N5O4
SMILES:   o1nc(C(=O)N)c(N)c1C(=O)N(Cc1ccc(cc1)C)CC(=O)NC1CCCC1
InChI:   InChI=1/C20H25N5O4/c1-12-6-8-13(9-7-12)10-25(11-15(26)23-14-4-2-3-5-14)20(28)18-16(21)17(19(22)27)24-29-18/h6-9,14H,2-5,10-11,21H2,1H3,(H2,22,27)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.451 g/mol  logS: -3.72052  SlogP: 1.63172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922456  Sterimol/B1: 2.47383  Sterimol/B2: 4.3977  Sterimol/B3: 5.48968
  Sterimol/B4: 8.71053  Sterimol/L: 17.1018 
 
 Surface and Volume Properties
  Accessible surface: 677.568  Positive charged surface: 461.268  Negative charged surface: 216.299  Volume: 376.875
  Hydrophobic surface: 444.2  Hydrophilic surface: 233.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.