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NIH-ZINC04101239

 MMsINC code: MMs02531296
Type: Neutral
Formula: C26H33N3O7
SMILES:   O1c2cc(ccc2OC1)CN(C(C(=O)NCCCOCC)c1ccc(OC)cc1)C(=O)CNC(=O)C
InChI:   InChI=1/C26H33N3O7/c1-4-34-13-5-12-27-26(32)25(20-7-9-21(33-3)10-8-20)29(24(31)15-28-18(2)30)16-19-6-11-22-23(14-19)36-17-35-22/h6-11,14,25H,4-5,12-13,15-17H2,1-3H3,(H,27,32)(H,28,30)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.564 g/mol  logS: -4.22252  SlogP: 2.5346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28302  Sterimol/B1: 4.90306  Sterimol/B2: 5.96536  Sterimol/B3: 7.25457
  Sterimol/B4: 11.3667  Sterimol/L: 18.8142 
 
 Surface and Volume Properties
  Accessible surface: 856.569  Positive charged surface: 618.062  Negative charged surface: 238.506  Volume: 473.875
  Hydrophobic surface: 662.939  Hydrophilic surface: 193.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.