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ENAMINE-ZINC05637949

MMsINC code: MMs01630489

Type: Neutral
Formula: C21H26N2O3
SMILES:   O(c1cc(ccc1)C(=O)N(CC(=O)NC(C)(C)C)CC)c1ccccc1
InChI:   InChI=1/C21H26N2O3/c1-5-23(15-19(24)22-21(2,3)4)20(25)16-10-9-13-18(14-16)26-17-11-7-6-8-12-17/h6-14H,5,15H2,1-4H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -4.68914  SlogP: 3.8557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188468  Sterimol/B1: 2.95326  Sterimol/B2: 5.19462  Sterimol/B3: 5.96891
  Sterimol/B4: 7.00518  Sterimol/L: 14.6657 
 
 Surface and Volume Properties
  Accessible surface: 586.743  Positive charged surface: 371.542  Negative charged surface: 215.201  Volume: 362.375
  Hydrophobic surface: 466.234  Hydrophilic surface: 120.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.