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NCID-ZINC01555638

 MMsINC code: MMs02219284
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C1N=C(N)C=CN1CCC(COCc1ccccc1)COCc1ccccc1
InChI:   InChI=1/C23H27N3O3/c24-22-12-14-26(23(27)25-22)13-11-21(17-28-15-19-7-3-1-4-8-19)18-29-16-20-9-5-2-6-10-20/h1-10,12,14,21H,11,13,15-18H2,(H2,24,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -4.607  SlogP: 4.2656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775261  Sterimol/B1: 2.17476  Sterimol/B2: 3.28623  Sterimol/B3: 4.24298
  Sterimol/B4: 12.1352  Sterimol/L: 18.4358 
 
 Surface and Volume Properties
  Accessible surface: 748.376  Positive charged surface: 483.75  Negative charged surface: 264.625  Volume: 396
  Hydrophobic surface: 592.526  Hydrophilic surface: 155.85
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.