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NCID-ZINC05202895

 MMsINC code: MMs02448468
Type: Neutral
Formula: C23H26N2O3
SMILES:   OC1C(CCN(C(=O)c2ccccc2)C1Cc1c2c([nH]c1)cccc2)CCO
InChI:   InChI=1/C23H26N2O3/c26-13-11-16-10-12-25(23(28)17-6-2-1-3-7-17)21(22(16)27)14-18-15-24-20-9-5-4-8-19(18)20/h1-9,15-16,21-22,24,26-27H,10-14H2/t16-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -3.76792  SlogP: 2.98457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246698  Sterimol/B1: 2.30433  Sterimol/B2: 4.37983  Sterimol/B3: 4.89066
  Sterimol/B4: 9.28948  Sterimol/L: 14.6041 
 
 Surface and Volume Properties
  Accessible surface: 601.305  Positive charged surface: 388.365  Negative charged surface: 210.345  Volume: 370.375
  Hydrophobic surface: 448.249  Hydrophilic surface: 153.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.