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AURORAFEINCHEMIE-ZINC02087423

 MMsINC code: MMs00449373
Type: Neutral
Formula: C23H24N2O3
SMILES:   O(C(=O)C1N(C(=O)C)C(c2[nH]c3c(c2C1)cccc3)CCc1ccccc1)C
InChI:   InChI=1/C23H24N2O3/c1-15(26)25-20(13-12-16-8-4-3-5-9-16)22-18(14-21(25)23(27)28-2)17-10-6-7-11-19(17)24-22/h3-11,20-21,24H,12-14H2,1-2H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -4.49838  SlogP: 3.88344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195507  Sterimol/B1: 2.2763  Sterimol/B2: 5.6888  Sterimol/B3: 7.07706
  Sterimol/B4: 7.32775  Sterimol/L: 15.6495 
 
 Surface and Volume Properties
  Accessible surface: 634.95  Positive charged surface: 399.349  Negative charged surface: 229.909  Volume: 367.625
  Hydrophobic surface: 570.367  Hydrophilic surface: 64.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.