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ENAMINE-ZINC04950691

 MMsINC code: MMs01569698
Type: Neutral
Formula: C22H27ClN2O2
SMILES:   Clc1ccc(cc1)C(=O)N\N=C\c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C22H27ClN2O2/c1-21(2,3)17-11-14(12-18(19(17)26)22(4,5)6)13-24-25-20(27)15-7-9-16(23)10-8-15/h7-13,26H,1-6H3,(H,25,27)/b24-13+

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Potential Energy
Epot(MMFF94)=143.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.923 g/mol  logS: -7.32275  SlogP: 5.4045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377677  Sterimol/B1: 2.24075  Sterimol/B2: 3.61721  Sterimol/B3: 3.63632
  Sterimol/B4: 9.60512  Sterimol/L: 19.02 
 
 Surface and Volume Properties
  Accessible surface: 682.643  Positive charged surface: 386.476  Negative charged surface: 296.166  Volume: 385.875
  Hydrophobic surface: 493.814  Hydrophilic surface: 188.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.