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ENAMINE-ZINC03301118

 MMsINC code: MMs01358659
Type: Neutral
Formula: C21H21N3O4
SMILES:   O1CCC2(NC(=O)N(CC(=O)NCCc3ccccc3)C2=O)c2c1cccc2
InChI:   InChI=1/C21H21N3O4/c25-18(22-12-10-15-6-2-1-3-7-15)14-24-19(26)21(23-20(24)27)11-13-28-17-9-5-4-8-16(17)21/h1-9H,10-14H2,(H,22,25)(H,23,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.20532  SlogP: 1.88657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489837  Sterimol/B1: 3.59354  Sterimol/B2: 4.06214  Sterimol/B3: 4.89675
  Sterimol/B4: 5.7248  Sterimol/L: 19.9617 
 
 Surface and Volume Properties
  Accessible surface: 648.844  Positive charged surface: 395.571  Negative charged surface: 253.274  Volume: 352.625
  Hydrophobic surface: 508.319  Hydrophilic surface: 140.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.