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ENAMINE-ZINC05446506

 MMsINC code: MMs01614584
Type: Neutral
Formula: C23H26N2O3
SMILES:   O1c2c(C3N(N=C(C3)c3ccc(OC)cc3OC)C13CCCCC3)cccc2
InChI:   InChI=1/C23H26N2O3/c1-26-16-10-11-17(22(14-16)27-2)19-15-20-18-8-4-5-9-21(18)28-23(25(20)24-19)12-6-3-7-13-23/h4-5,8-11,14,20H,3,6-7,12-13,15H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.18317  SlogP: 5.0032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947435  Sterimol/B1: 3.82968  Sterimol/B2: 3.9454  Sterimol/B3: 5.26851
  Sterimol/B4: 7.0679  Sterimol/L: 16.0749 
 
 Surface and Volume Properties
  Accessible surface: 628.63  Positive charged surface: 469.267  Negative charged surface: 159.363  Volume: 371.5
  Hydrophobic surface: 604.911  Hydrophilic surface: 23.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.