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PUBCHEM-ZINC04894438

 MMsINC code: MMs03182258
Type: Neutral
Formula: C22H37N3O4
SMILES:   O(C(=O)CCC(=O)N(CC(C)C)CC(=O)N(Cc1n(ccc1)C)CCCC)CC
InChI:   InChI=1/C22H37N3O4/c1-6-8-14-24(16-19-10-9-13-23(19)5)21(27)17-25(15-18(3)4)20(26)11-12-22(28)29-7-2/h9-10,13,18H,6-8,11-12,14-17H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.555 g/mol  logS: -2.25592  SlogP: 3.6073  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180238  Sterimol/B1: 2.36689  Sterimol/B2: 3.92739  Sterimol/B3: 8.42324
  Sterimol/B4: 8.85776  Sterimol/L: 18.9211 
 
 Surface and Volume Properties
  Accessible surface: 759.863  Positive charged surface: 545.144  Negative charged surface: 214.718  Volume: 430
  Hydrophobic surface: 564.094  Hydrophilic surface: 195.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.