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ENAMINE-ZINC03471531

 MMsINC code: MMs01461504
Type: Neutral
Formula: C20H26N2O5
SMILES:   O=C1N(CCC(C)C)C(=O)c2c1cc(cc2)C(OCC(=O)NC(CC)C)=O
InChI:   InChI=1/C20H26N2O5/c1-5-13(4)21-17(23)11-27-20(26)14-6-7-15-16(10-14)19(25)22(18(15)24)9-8-12(2)3/h6-7,10,12-13H,5,8-9,11H2,1-4H3,(H,21,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -4.90464  SlogP: 2.4002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278659  Sterimol/B1: 2.36376  Sterimol/B2: 2.4745  Sterimol/B3: 5.1863
  Sterimol/B4: 5.58608  Sterimol/L: 22.0918 
 
 Surface and Volume Properties
  Accessible surface: 686.896  Positive charged surface: 446.128  Negative charged surface: 240.768  Volume: 363.625
  Hydrophobic surface: 448.502  Hydrophilic surface: 238.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.