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ENAMINE-ZINC06579127

 MMsINC code: MMs01676364
Type: Neutral
Formula: C22H21N3O4
SMILES:   O=C1c2c(N(CC(=O)Nc3ccccc3C(=O)NC3CCCC3)C1=O)cccc2
InChI:   InChI=1/C22H21N3O4/c26-19(13-25-18-12-6-4-10-16(18)20(27)22(25)29)24-17-11-5-3-9-15(17)21(28)23-14-7-1-2-8-14/h3-6,9-12,14H,1-2,7-8,13H2,(H,23,28)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -5.03321  SlogP: 2.527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642363  Sterimol/B1: 3.2649  Sterimol/B2: 4.0818  Sterimol/B3: 5.73135
  Sterimol/B4: 6.04838  Sterimol/L: 19.0848 
 
 Surface and Volume Properties
  Accessible surface: 661.657  Positive charged surface: 397.239  Negative charged surface: 264.418  Volume: 361.25
  Hydrophobic surface: 513.779  Hydrophilic surface: 147.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.