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PUBCHEM-ZINC01726323

 MMsINC code: MMs02819353
Type: Neutral
Formula: C25H26N2O4
SMILES:   O(Cc1ccccc1)CCC(=O)N1Cc2c(nc3c(c2)cccc3)C1CC(OCC)=O
InChI:   InChI=1/C25H26N2O4/c1-2-31-24(29)15-22-25-20(14-19-10-6-7-11-21(19)26-25)16-27(22)23(28)12-13-30-17-18-8-4-3-5-9-18/h3-11,14,22H,2,12-13,15-17H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -4.69864  SlogP: 4.8065  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0338192  Sterimol/B1: 2.28873  Sterimol/B2: 3.2161  Sterimol/B3: 4.3804
  Sterimol/B4: 11.3173  Sterimol/L: 20.8911 
 
 Surface and Volume Properties
  Accessible surface: 751.505  Positive charged surface: 490.252  Negative charged surface: 256.135  Volume: 410
  Hydrophobic surface: 646.959  Hydrophilic surface: 104.546
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.