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ENAMINE-ZINC03435296

 MMsINC code: MMs01440301
Type: Neutral
Formula: C22H23N3O5
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(OCC)=O)C(=O)N(C1C)c1ccc(cc1)C
InChI:   InChI=1/C22H23N3O5/c1-4-30-21(28)16-7-9-17(10-8-16)23-19(26)13-24-20(27)15(3)25(22(24)29)18-11-5-14(2)6-12-18/h5-12,15H,4,13H2,1-3H3,(H,23,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -5.25886  SlogP: 2.96752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508242  Sterimol/B1: 4.03581  Sterimol/B2: 4.2745  Sterimol/B3: 4.42286
  Sterimol/B4: 6.34018  Sterimol/L: 22.2895 
 
 Surface and Volume Properties
  Accessible surface: 706.818  Positive charged surface: 437.752  Negative charged surface: 269.066  Volume: 384
  Hydrophobic surface: 520.161  Hydrophilic surface: 186.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.