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PUBCHEM-ZINC03679362

 MMsINC code: MMs03040541
Type: Neutral
Formula: C23H26N2O3
SMILES:   O(CCC(C)C)c1cc(ccc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C23H26N2O3/c1-14(2)10-11-28-16-7-5-6-15(12-16)21-22-18(13-20(25-21)23(26)27)17-8-3-4-9-19(17)24-22/h3-9,12,14,20-21,24-25H,10-11,13H2,1-2H3,(H,26,27)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -5.12561  SlogP: 4.37657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106797  Sterimol/B1: 2.81964  Sterimol/B2: 5.31967  Sterimol/B3: 5.62857
  Sterimol/B4: 7.6678  Sterimol/L: 15.8702 
 
 Surface and Volume Properties
  Accessible surface: 666.32  Positive charged surface: 418.529  Negative charged surface: 242.676  Volume: 374.125
  Hydrophobic surface: 493.522  Hydrophilic surface: 172.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.