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ENAMINE-ZINC04415283

 MMsINC code: MMs01539236
Type: Neutral
Formula: C21H28N2O4
SMILES:   O(C(C(=O)N(C)C1CCCCC1)C)C(=O)/C(/NC(=O)C)=C\c1ccccc1
InChI:   InChI=1/C21H28N2O4/c1-15(20(25)23(3)18-12-8-5-9-13-18)27-21(26)19(22-16(2)24)14-17-10-6-4-7-11-17/h4,6-7,10-11,14-15,18H,5,8-9,12-13H2,1-3H3,(H,22,24)/b19-14-/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=115.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -4.38284  SlogP: 2.8864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663231  Sterimol/B1: 1.969  Sterimol/B2: 3.27864  Sterimol/B3: 6.05674
  Sterimol/B4: 6.7581  Sterimol/L: 19.6923 
 
 Surface and Volume Properties
  Accessible surface: 657.684  Positive charged surface: 429.868  Negative charged surface: 227.816  Volume: 371.25
  Hydrophobic surface: 552.228  Hydrophilic surface: 105.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.