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PUBCHEM-ZINC06934109

 MMsINC code: MMs03907229
Type: Neutral
Formula: C20H24N4O4
SMILES:   o1cc(nc1C(N)CC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC)=O
InChI:   InChI=1/C20H24N4O4/c1-3-14(21)19-24-17(11-28-19)18(25)23-16(20(26)27-4-2)9-12-10-22-15-8-6-5-7-13(12)15/h5-8,10-11,14,16,22H,3-4,9,21H2,1-2H3,(H,23,25)/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.436 g/mol  logS: -3.37883  SlogP: 2.56537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815674  Sterimol/B1: 2.64606  Sterimol/B2: 5.79256  Sterimol/B3: 6.50494
  Sterimol/B4: 7.1117  Sterimol/L: 16.6907 
 
 Surface and Volume Properties
  Accessible surface: 701.567  Positive charged surface: 451.255  Negative charged surface: 246.24  Volume: 366.625
  Hydrophobic surface: 481.624  Hydrophilic surface: 219.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.