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PUBCHEM-ZINC06548190

 MMsINC code: MMs03791313
Type: Neutral
Formula: C20H28N4O4
SMILES:   OC(=O)CN1CCN(CC1)C(=O)C1CCC(CC1)C(=O)NCc1cccnc1
InChI:   InChI=1/C20H28N4O4/c25-18(26)14-23-8-10-24(11-9-23)20(28)17-5-3-16(4-6-17)19(27)22-13-15-2-1-7-21-12-15/h1-2,7,12,16-17H,3-6,8-11,13-14H2,(H,22,27)(H,25,26)/t16-,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.468 g/mol  logS: -0.8509  SlogP: 0.9994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577512  Sterimol/B1: 2.31369  Sterimol/B2: 4.083  Sterimol/B3: 4.96282
  Sterimol/B4: 7.13121  Sterimol/L: 18.1771 
 
 Surface and Volume Properties
  Accessible surface: 667.884  Positive charged surface: 504.602  Negative charged surface: 163.282  Volume: 370.875
  Hydrophobic surface: 489.466  Hydrophilic surface: 178.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.