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NCID-ZINC01647698

 MMsINC code: MMs02288120
Type: Neutral
Formula: C25H22N2O6
SMILES:   Oc1cc2cc(ccc2cc1O)C(=O)NCCCNC(=O)c1cc2cc(O)c(O)cc2cc1
InChI:   InChI=1/C25H22N2O6/c28-20-10-14-2-4-16(8-18(14)12-22(20)30)24(32)26-6-1-7-27-25(33)17-5-3-15-11-21(29)23(31)13-19(15)9-17/h2-5,8-13,28-31H,1,6-7H2,(H,26,32)(H,27,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.459 g/mol  logS: -5.98121  SlogP: 3.3653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00280509  Sterimol/B1: 2.30526  Sterimol/B2: 2.48253  Sterimol/B3: 2.81134
  Sterimol/B4: 6.01364  Sterimol/L: 25.3563 
 
 Surface and Volume Properties
  Accessible surface: 750.715  Positive charged surface: 441.673  Negative charged surface: 286.842  Volume: 404.75
  Hydrophobic surface: 472.339  Hydrophilic surface: 278.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.