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ENAMINE-ZINC06549481

MMsINC code: MMs01670635

Type: Neutral
Formula: C23H24N2O4
SMILES:   O(C)c1cc(OC)c(OC)cc1CNC(=O)c1cc(nc2c1cccc2)C1CC1
InChI:   InChI=1/C23H24N2O4/c1-27-20-12-22(29-3)21(28-2)10-15(20)13-24-23(26)17-11-19(14-8-9-14)25-18-7-5-4-6-16(17)18/h4-7,10-12,14H,8-9,13H2,1-3H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=125.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -4.65348  SlogP: 4.3344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147264  Sterimol/B1: 2.31398  Sterimol/B2: 2.32349  Sterimol/B3: 8.01135
  Sterimol/B4: 9.1776  Sterimol/L: 17.8424 
 
 Surface and Volume Properties
  Accessible surface: 702.64  Positive charged surface: 505.608  Negative charged surface: 191.942  Volume: 381.375
  Hydrophobic surface: 583.14  Hydrophilic surface: 119.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.