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PUBCHEM-ZINC05132655

 MMsINC code: MMs03207619
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(CC1C\2CC3N(C/C/2=C\C)CCC23C1N(c1c2cccc1)C(=O)C)C(=O)C
InChI:   InChI=1/C23H28N2O3/c1-4-16-12-24-10-9-23-19-7-5-6-8-20(19)25(14(2)26)22(23)18(13-28-15(3)27)17(16)11-21(23)24/h4-8,17-18,21-22H,9-13H2,1-3H3/b16-4+/t17-,18-,21-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -3.25384  SlogP: 2.8929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.382511  Sterimol/B1: 4.27241  Sterimol/B2: 4.91262  Sterimol/B3: 6.01782
  Sterimol/B4: 6.96498  Sterimol/L: 13.2431 
 
 Surface and Volume Properties
  Accessible surface: 604.284  Positive charged surface: 398.365  Negative charged surface: 205.918  Volume: 370.25
  Hydrophobic surface: 512.752  Hydrophilic surface: 91.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03207620
PUBCHEM-ZINC05132655