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ENAMINE-ZINC05419768

 MMsINC code: MMs01610911
Type: Neutral
Formula: C26H28N2O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)N(Cc1ccc(cc1)CC)C)c1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-3-20-14-16-22(17-15-20)19-28(2)26(30)24(18-21-10-6-4-7-11-21)27-25(29)23-12-8-5-9-13-23/h4-17,24H,3,18-19H2,1-2H3,(H,27,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -6.184  SlogP: 4.51504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857124  Sterimol/B1: 3.08068  Sterimol/B2: 4.98991  Sterimol/B3: 5.12686
  Sterimol/B4: 7.05384  Sterimol/L: 17.577 
 
 Surface and Volume Properties
  Accessible surface: 697.457  Positive charged surface: 432.195  Negative charged surface: 265.262  Volume: 414.75
  Hydrophobic surface: 625.366  Hydrophilic surface: 72.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.