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NIH-ZINC04101249

 MMsINC code: MMs02531298
Type: Neutral
Formula: C25H27N3O6
SMILES:   O1c2cc(ccc2OC1)CNC(=O)c1c2c(CN(C3CCN(CC3)C(OCC)=O)C2=O)ccc1
InChI:   InChI=1/C25H27N3O6/c1-2-32-25(31)27-10-8-18(9-11-27)28-14-17-4-3-5-19(22(17)24(28)30)23(29)26-13-16-6-7-20-21(12-16)34-15-33-20/h3-7,12,18H,2,8-11,13-15H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.506 g/mol  logS: -4.43954  SlogP: 3.4548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479836  Sterimol/B1: 2.45783  Sterimol/B2: 2.80252  Sterimol/B3: 5.36735
  Sterimol/B4: 11.1196  Sterimol/L: 21.4592 
 
 Surface and Volume Properties
  Accessible surface: 769.276  Positive charged surface: 556.233  Negative charged surface: 213.043  Volume: 431.375
  Hydrophobic surface: 598.747  Hydrophilic surface: 170.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.