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ENAMINE-ZINC04903202

 MMsINC code: MMs01563455
Type: Neutral
Formula: C24H32N2O5
SMILES:   O1CCN(CC1)c1cc(OCC)c(NC(=O)c2ccc(OC(C)C)cc2)cc1OCC
InChI:   InChI=1/C24H32N2O5/c1-5-29-22-16-21(26-11-13-28-14-12-26)23(30-6-2)15-20(22)25-24(27)18-7-9-19(10-8-18)31-17(3)4/h7-10,15-17H,5-6,11-14H2,1-4H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.529 g/mol  logS: -5.03374  SlogP: 4.3601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350649  Sterimol/B1: 2.26875  Sterimol/B2: 3.24609  Sterimol/B3: 4.0225
  Sterimol/B4: 12.2545  Sterimol/L: 20.7225 
 
 Surface and Volume Properties
  Accessible surface: 775.805  Positive charged surface: 576.725  Negative charged surface: 199.079  Volume: 424.5
  Hydrophobic surface: 623.67  Hydrophilic surface: 152.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.