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PUBCHEM-ZINC00668068

 MMsINC code: MMs02723916
Type: Neutral
Formula: C24H26N2O3
SMILES:   O(CC)c1cc(ccc1OCC)C(NC(=O)c1cccnc1)Cc1ccccc1
InChI:   InChI=1/C24H26N2O3/c1-3-28-22-13-12-19(16-23(22)29-4-2)21(15-18-9-6-5-7-10-18)26-24(27)20-11-8-14-25-17-20/h5-14,16-17,21H,3-4,15H2,1-2H3,(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -4.62532  SlogP: 4.68827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109226  Sterimol/B1: 2.93043  Sterimol/B2: 3.50421  Sterimol/B3: 5.10552
  Sterimol/B4: 8.66536  Sterimol/L: 16.5798 
 
 Surface and Volume Properties
  Accessible surface: 698.417  Positive charged surface: 480.643  Negative charged surface: 217.775  Volume: 394
  Hydrophobic surface: 607.879  Hydrophilic surface: 90.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.