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COMGENEX-ZINC00698681

 MMsINC code: MMs01125039
Type: Neutral
Formula: C19H28N2O5
SMILES:   o1cc(cc1)C(=O)N(C(C)C)CCC(=O)N1CCC(CC1)C(OCC)=O
InChI:   InChI=1/C19H28N2O5/c1-4-26-19(24)15-5-9-20(10-6-15)17(22)7-11-21(14(2)3)18(23)16-8-12-25-13-16/h8,12-15H,4-7,9-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.442 g/mol  logS: -2.67083  SlogP: 2.322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931283  Sterimol/B1: 2.26888  Sterimol/B2: 4.01283  Sterimol/B3: 5.5354
  Sterimol/B4: 7.04308  Sterimol/L: 17.4503 
 
 Surface and Volume Properties
  Accessible surface: 643.677  Positive charged surface: 428.527  Negative charged surface: 215.15  Volume: 355.375
  Hydrophobic surface: 489.644  Hydrophilic surface: 154.033
 
 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.