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CHEMBRIDGE-ZINC01145944

 MMsINC code: MMs00671329
Type: Neutral
Formula: C25H22N2O5
SMILES:   O=C1N(C(C(OCC(=O)n2c3CCCCc3c3c2cccc3)=O)C)C(=O)c2c1cccc2
InChI:   InChI=1/C25H22N2O5/c1-15(26-23(29)18-10-2-3-11-19(18)24(26)30)25(31)32-14-22(28)27-20-12-6-4-8-16(20)17-9-5-7-13-21(17)27/h2-4,6,8,10-12,15H,5,7,9,13-14H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.46 g/mol  logS: -6.12448  SlogP: 3.38814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313077  Sterimol/B1: 2.20239  Sterimol/B2: 2.46511  Sterimol/B3: 4.95051
  Sterimol/B4: 9.14506  Sterimol/L: 20.318 
 
 Surface and Volume Properties
  Accessible surface: 694.757  Positive charged surface: 417.877  Negative charged surface: 271.966  Volume: 398.75
  Hydrophobic surface: 550.652  Hydrophilic surface: 144.105
 
 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.