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PUBCHEM-ZINC01000947

 MMsINC code: MMs02753613
Type: Neutral
Formula: C23H23N3O4
SMILES:   O(C)c1ccc(cc1)CC(=O)Nc1nc(NC(=O)Cc2ccc(OC)cc2)ccc1
InChI:   InChI=1/C23H23N3O4/c1-29-18-10-6-16(7-11-18)14-22(27)25-20-4-3-5-21(24-20)26-23(28)15-17-8-12-19(30-2)13-9-17/h3-13H,14-15H2,1-2H3,(H2,24,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.91294  SlogP: 3.46114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921404  Sterimol/B1: 3.29255  Sterimol/B2: 3.30776  Sterimol/B3: 4.70599
  Sterimol/B4: 8.073  Sterimol/L: 16.2662 
 
 Surface and Volume Properties
  Accessible surface: 666.988  Positive charged surface: 480.831  Negative charged surface: 186.156  Volume: 387.5
  Hydrophobic surface: 567.5  Hydrophilic surface: 99.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.