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PUBCHEM-ZINC04679201

 MMsINC code: MMs03154265
Type: Neutral
Formula: C20H25N5O4
SMILES:   O(CC(=O)N1CCC(CC1)C(=O)N)CC(=O)Nc1ncc(n1C)-c1ccccc1
InChI:   InChI=1/C20H25N5O4/c1-24-16(14-5-3-2-4-6-14)11-22-20(24)23-17(26)12-29-13-18(27)25-9-7-15(8-10-25)19(21)28/h2-6,11,15H,7-10,12-13H2,1H3,(H2,21,28)(H,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.451 g/mol  logS: -3.87876  SlogP: 1.1253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149356  Sterimol/B1: 2.00935  Sterimol/B2: 3.07132  Sterimol/B3: 4.12355
  Sterimol/B4: 6.14283  Sterimol/L: 23.6154 
 
 Surface and Volume Properties
  Accessible surface: 695.56  Positive charged surface: 495.122  Negative charged surface: 200.439  Volume: 378.25
  Hydrophobic surface: 482.069  Hydrophilic surface: 213.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.