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PUBCHEM-ZINC03448846

 MMsINC code: MMs03014178
Type: Neutral
Formula: C23H28N2O4
SMILES:   O1C(CN(CC1C)C(=O)COC(=O)c1ccccc1Nc1cccc(C)c1C)C
InChI:   InChI=1/C23H28N2O4/c1-15-8-7-11-20(18(15)4)24-21-10-6-5-9-19(21)23(27)28-14-22(26)25-12-16(2)29-17(3)13-25/h5-11,16-17,24H,12-14H2,1-4H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -5.0338  SlogP: 3.83964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101528  Sterimol/B1: 2.1749  Sterimol/B2: 4.18629  Sterimol/B3: 4.37839
  Sterimol/B4: 11.203  Sterimol/L: 15.421 
 
 Surface and Volume Properties
  Accessible surface: 691.618  Positive charged surface: 461.065  Negative charged surface: 230.553  Volume: 393
  Hydrophobic surface: 581.343  Hydrophilic surface: 110.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.