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ENAMINE-ZINC02721386

 MMsINC code: MMs01286343
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC(C)c1nc2c(n1CC=C)cccc2
InChI:   InChI=1/C22H25N3O4/c1-6-11-25-17-10-8-7-9-16(17)24-21(25)14(2)23-22(26)15-12-18(27-3)20(29-5)19(13-15)28-4/h6-10,12-14H,1,11H2,2-5H3,(H,23,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.41902  SlogP: 4.101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636029  Sterimol/B1: 2.16938  Sterimol/B2: 3.43058  Sterimol/B3: 5.69043
  Sterimol/B4: 7.62161  Sterimol/L: 17.2724 
 
 Surface and Volume Properties
  Accessible surface: 703.374  Positive charged surface: 494.926  Negative charged surface: 208.448  Volume: 387.125
  Hydrophobic surface: 557.563  Hydrophilic surface: 145.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.