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ENAMINE-ZINC03367005

 MMsINC code: MMs01399243
Type: Neutral
Formula: C23H24N2O5
SMILES:   O=C1N(CCc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)NC(CC)C)=O
InChI:   InChI=1/C23H24N2O5/c1-3-15(2)24-20(26)14-30-23(29)17-9-10-18-19(13-17)22(28)25(21(18)27)12-11-16-7-5-4-6-8-16/h4-10,13,15H,3,11-12,14H2,1-2H3,(H,24,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -5.17459  SlogP: 2.59677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202797  Sterimol/B1: 2.23599  Sterimol/B2: 2.8206  Sterimol/B3: 5.29841
  Sterimol/B4: 5.31811  Sterimol/L: 24.2437 
 
 Surface and Volume Properties
  Accessible surface: 725.658  Positive charged surface: 439.003  Negative charged surface: 286.655  Volume: 390.875
  Hydrophobic surface: 529.083  Hydrophilic surface: 196.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.