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ENAMINE-ZINC03389099

 MMsINC code: MMs01412522
Type: Neutral
Formula: C23H21NO3
SMILES:   O(C(=O)c1cc2c(cc1)cccc2)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C23H21NO3/c25-22(24-21-11-5-9-17-7-3-4-10-20(17)21)15-27-23(26)19-13-12-16-6-1-2-8-18(16)14-19/h1-4,6-8,10,12-14,21H,5,9,11,15H2,(H,24,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.425 g/mol  logS: -6.48582  SlogP: 4.28587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405841  Sterimol/B1: 3.05937  Sterimol/B2: 3.882  Sterimol/B3: 4.53351
  Sterimol/B4: 5.04188  Sterimol/L: 19.6156 
 
 Surface and Volume Properties
  Accessible surface: 644.462  Positive charged surface: 375.907  Negative charged surface: 257.483  Volume: 349.875
  Hydrophobic surface: 568.446  Hydrophilic surface: 76.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.