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PUBCHEM-ZINC06487642

 MMsINC code: MMs03762487
Type: Neutral
Formula: C23H25NO3
SMILES:   O1c2cc(ccc2OC1)C1C2C(N(C1)C(C)c1ccccc1)CCCC2=O
InChI:   InChI=1/C23H25NO3/c1-15(16-6-3-2-4-7-16)24-13-18(23-19(24)8-5-9-20(23)25)17-10-11-21-22(12-17)27-14-26-21/h2-4,6-7,10-12,15,18-19,23H,5,8-9,13-14H2,1H3/t15-,18-,19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -3.91354  SlogP: 4.409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12965  Sterimol/B1: 2.41855  Sterimol/B2: 5.07058  Sterimol/B3: 5.71841
  Sterimol/B4: 7.12476  Sterimol/L: 14.7165 
 
 Surface and Volume Properties
  Accessible surface: 606.721  Positive charged surface: 392.424  Negative charged surface: 214.297  Volume: 357.125
  Hydrophobic surface: 495.432  Hydrophilic surface: 111.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03762488
PUBCHEM-ZINC06487642