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NCID-ZINC05053074

 MMsINC code: MMs02434383
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7057 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: 0.0312424  Sterimol/B1: 2.30373  Sterimol/B2: 3.15408  Sterimol/B3: 4.40701
  Sterimol/B4: 11.3177  Sterimol/L: 20.8987 
 
 Surface and Volume Properties
  Accessible surface: 752.528  Positive charged surface: 489.775  Negative charged surface: 257.618  Volume: 408.875
  Hydrophobic surface: 649.139  Hydrophilic surface: 103.389
 
 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.