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NCID-ZINC01574544

 MMsINC code: MMs02233655
Type: Neutral
Formula: C25H26N2O4
SMILES:   O(Cc1ccccc1)c1ccc(NCC(NC(=O)c2ccccc2)C(OCC)=O)cc1
InChI:   InChI=1/C25H26N2O4/c1-2-30-25(29)23(27-24(28)20-11-7-4-8-12-20)17-26-21-13-15-22(16-14-21)31-18-19-9-5-3-6-10-19/h3-16,23,26H,2,17-18H2,1H3,(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -5.67547  SlogP: 4.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387936  Sterimol/B1: 2.25961  Sterimol/B2: 3.29747  Sterimol/B3: 3.73434
  Sterimol/B4: 12.7301  Sterimol/L: 21.2975 
 
 Surface and Volume Properties
  Accessible surface: 779.999  Positive charged surface: 461.105  Negative charged surface: 318.894  Volume: 416.5
  Hydrophobic surface: 678.311  Hydrophilic surface: 101.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.