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NIH-ZINC06577228

 MMsINC code: MMs02541509
Type: Neutral
Formula: C26H29N3O6
SMILES:   O=C1N(Cc2c1c(ccc2)C(=O)Nc1ccccc1C(OCC)=O)C1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C26H29N3O6/c1-3-34-25(32)19-9-5-6-11-21(19)27-23(30)20-10-7-8-17-16-29(24(31)22(17)20)18-12-14-28(15-13-18)26(33)35-4-2/h5-11,18H,3-4,12-16H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.533 g/mol  logS: -5.24934  SlogP: 3.9587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770882  Sterimol/B1: 2.12985  Sterimol/B2: 5.15193  Sterimol/B3: 6.6223
  Sterimol/B4: 8.41419  Sterimol/L: 20.1673 
 
 Surface and Volume Properties
  Accessible surface: 813.464  Positive charged surface: 579.141  Negative charged surface: 234.323  Volume: 452.25
  Hydrophobic surface: 659.964  Hydrophilic surface: 153.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.