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ENAMINE-ZINC06551555

 MMsINC code: MMs01671713
Type: Neutral
Formula: C21H26N2O2
SMILES:   O=C(NC(C(CC)C)C(=O)NCc1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C21H26N2O2/c1-4-16(3)19(23-20(24)18-8-6-5-7-9-18)21(25)22-14-17-12-10-15(2)11-13-17/h5-13,16,19H,4,14H2,1-3H3,(H,22,25)(H,23,24)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -5.19137  SlogP: 3.72232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838369  Sterimol/B1: 2.50781  Sterimol/B2: 3.38878  Sterimol/B3: 5.26799
  Sterimol/B4: 6.45741  Sterimol/L: 19.7039 
 
 Surface and Volume Properties
  Accessible surface: 629.012  Positive charged surface: 376.762  Negative charged surface: 252.25  Volume: 349.75
  Hydrophobic surface: 532.793  Hydrophilic surface: 96.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.