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ENAMINE-ZINC05020641

 MMsINC code: MMs01576411
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(Cc1ccc(cc1)C(=O)N\N=C(\C)/c1ccc(cc1)C#N)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C27H27N3O2/c1-19(22-9-5-20(17-28)6-10-22)29-30-26(31)23-11-7-21(8-12-23)18-32-25-15-13-24(14-16-25)27(2,3)4/h5-16H,18H2,1-4H3,(H,30,31)/b29-19+

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Potential Energy
Epot(MMFF94)=154.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -8.0331  SlogP: 5.85518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020827  Sterimol/B1: 2.13639  Sterimol/B2: 2.88844  Sterimol/B3: 4.33823
  Sterimol/B4: 6.65395  Sterimol/L: 26.7319 
 
 Surface and Volume Properties
  Accessible surface: 777.076  Positive charged surface: 435.788  Negative charged surface: 341.287  Volume: 432.375
  Hydrophobic surface: 577.883  Hydrophilic surface: 199.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.