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ENAMINE-ZINC03554423

 MMsINC code: MMs01505613
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C22H28N2O3/c1-5-27-19-9-7-6-8-18(19)21(25)24-20(15(2)3)22(26)23-14-17-12-10-16(4)11-13-17/h6-13,15,20H,5,14H2,1-4H3,(H,23,26)(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -5.05374  SlogP: 3.73092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879233  Sterimol/B1: 2.05774  Sterimol/B2: 4.15769  Sterimol/B3: 5.0201
  Sterimol/B4: 8.72053  Sterimol/L: 19.162 
 
 Surface and Volume Properties
  Accessible surface: 693.069  Positive charged surface: 450.76  Negative charged surface: 242.309  Volume: 378
  Hydrophobic surface: 576.02  Hydrophilic surface: 117.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.