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ENAMINE-ZINC04525097

 MMsINC code: MMs01546108
Type: Neutral
Formula: C21H26N2O5
SMILES:   O=C1N(CCC(C)C)C(=O)c2c1cc(cc2)C(OC(C(=O)N1CCCC1)C)=O
InChI:   InChI=1/C21H26N2O5/c1-13(2)8-11-23-19(25)16-7-6-15(12-17(16)20(23)26)21(27)28-14(3)18(24)22-9-4-5-10-22/h6-7,12-14H,4-5,8-11H2,1-3H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=65.6238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -4.82205  SlogP: 2.4964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028731  Sterimol/B1: 2.73732  Sterimol/B2: 3.21486  Sterimol/B3: 4.76639
  Sterimol/B4: 5.08368  Sterimol/L: 22.2863 
 
 Surface and Volume Properties
  Accessible surface: 690.214  Positive charged surface: 455.78  Negative charged surface: 234.434  Volume: 371
  Hydrophobic surface: 488.215  Hydrophilic surface: 201.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.