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ENAMINE-ZINC04515711

 MMsINC code: MMs01544978
Type: Neutral
Formula: C20H25N3O5
SMILES:   O=C1N(CC(=O)NCc2ccc(cc2)C(OC)=O)C(=O)NC12CCCCC2C
InChI:   InChI=1/C20H25N3O5/c1-13-5-3-4-10-20(13)18(26)23(19(27)22-20)12-16(24)21-11-14-6-8-15(9-7-14)17(25)28-2/h6-9,13H,3-5,10-12H2,1-2H3,(H,21,24)(H,22,27)/t13-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -4.0296  SlogP: 1.8565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391218  Sterimol/B1: 2.5224  Sterimol/B2: 3.22777  Sterimol/B3: 4.42976
  Sterimol/B4: 5.62366  Sterimol/L: 21.5324 
 
 Surface and Volume Properties
  Accessible surface: 652.712  Positive charged surface: 454.388  Negative charged surface: 198.324  Volume: 361
  Hydrophobic surface: 475.606  Hydrophilic surface: 177.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.