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ENAMINE-ZINC07016205

 MMsINC code: MMs01720910
Type: Neutral
Formula: C23H21N3O4
SMILES:   o1c(ccc1C)-c1nn(cc1C(=O)Nc1ccc(OC)cc1OC)-c1ccccc1
InChI:   InChI=1/C23H21N3O4/c1-15-9-12-20(30-15)22-18(14-26(25-22)16-7-5-4-6-8-16)23(27)24-19-11-10-17(28-2)13-21(19)29-3/h4-14H,1-3H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -5.88556  SlogP: 4.71022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362218  Sterimol/B1: 2.33943  Sterimol/B2: 2.46732  Sterimol/B3: 4.70679
  Sterimol/B4: 12.0261  Sterimol/L: 18.9614 
 
 Surface and Volume Properties
  Accessible surface: 707.035  Positive charged surface: 446.967  Negative charged surface: 260.068  Volume: 384.625
  Hydrophobic surface: 633.198  Hydrophilic surface: 73.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.