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ENAMINE-ZINC06862055

 MMsINC code: MMs01707327
Type: Neutral
Formula: C20H25N3O4
SMILES:   O1C(CN(CC1C)C(=O)CN1C(=O)C2(NC1=O)CCc1c(C2)cccc1)C
InChI:   InChI=1/C20H25N3O4/c1-13-10-22(11-14(2)27-13)17(24)12-23-18(25)20(21-19(23)26)8-7-15-5-3-4-6-16(15)9-20/h3-6,13-14H,7-12H2,1-2H3,(H,21,26)/t13-,14+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.26198  SlogP: 1.10164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430983  Sterimol/B1: 2.38206  Sterimol/B2: 3.44804  Sterimol/B3: 4.52526
  Sterimol/B4: 7.21223  Sterimol/L: 18.0116 
 
 Surface and Volume Properties
  Accessible surface: 632.449  Positive charged surface: 422.284  Negative charged surface: 210.165  Volume: 352.375
  Hydrophobic surface: 468.905  Hydrophilic surface: 163.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.