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PUBCHEM-ZINC06308021

 MMsINC code: MMs03668927
Type: Neutral
Formula: C22H28N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C=1C(=O)CC(CC=1N1CCCC1)(C)C
InChI:   InChI=1/C22H28N2O4/c1-22(2)12-15(24-10-3-4-11-24)21(18(27)13-22)17(26)9-8-14-20-16(25)6-5-7-19(20)28-23-14/h3-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -3.66531  SlogP: 3.43424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0945084  Sterimol/B1: 2.77961  Sterimol/B2: 3.34443  Sterimol/B3: 5.65921
  Sterimol/B4: 8.23985  Sterimol/L: 15.945 
 
 Surface and Volume Properties
  Accessible surface: 644.357  Positive charged surface: 458.613  Negative charged surface: 185.744  Volume: 373.75
  Hydrophobic surface: 509.078  Hydrophilic surface: 135.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.