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ENAMINE-ZINC04865246

 MMsINC code: MMs01559790
Type: Neutral
Formula: C20H23N3O4
SMILES:   O=C1C(C(OCC)=O)C(N(CCCn2ccnc2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C20H23N3O4/c1-3-27-20(26)16-17(15-7-5-14(2)6-8-15)23(19(25)18(16)24)11-4-10-22-12-9-21-13-22/h5-9,12-13,16-17H,3-4,10-11H2,1-2H3/t16-,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -3.36533  SlogP: 2.27542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131934  Sterimol/B1: 3.35898  Sterimol/B2: 4.36243  Sterimol/B3: 4.98062
  Sterimol/B4: 6.80626  Sterimol/L: 15.0785 
 
 Surface and Volume Properties
  Accessible surface: 599.196  Positive charged surface: 427.312  Negative charged surface: 171.885  Volume: 354.5
  Hydrophobic surface: 440.058  Hydrophilic surface: 159.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.