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ENAMINE-ZINC06936468

 MMsINC code: MMs01713506
Type: Neutral
Formula: C21H21N3O4
SMILES:   O=C1N(CC(=O)c2ccc(NC(=O)C)cc2)C(=O)NC1(CC)c1ccccc1
InChI:   InChI=1/C21H21N3O4/c1-3-21(16-7-5-4-6-8-16)19(27)24(20(28)23-21)13-18(26)15-9-11-17(12-10-15)22-14(2)25/h4-12H,3,13H2,1-2H3,(H,22,25)(H,23,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.64007  SlogP: 2.9965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440648  Sterimol/B1: 2.19094  Sterimol/B2: 3.45609  Sterimol/B3: 4.4212
  Sterimol/B4: 8.93079  Sterimol/L: 18.2409 
 
 Surface and Volume Properties
  Accessible surface: 634.732  Positive charged surface: 359.651  Negative charged surface: 275.08  Volume: 357.75
  Hydrophobic surface: 461.84  Hydrophilic surface: 172.892
 
 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.