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ENAMINE-ZINC03438334

 MMsINC code: MMs01442318
Type: Neutral
Formula: C23H21NO3
SMILES:   O(C(=O)c1c2c(ccc1)cccc2)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C23H21NO3/c25-22(24-21-14-6-10-17-8-2-4-12-19(17)21)15-27-23(26)20-13-5-9-16-7-1-3-11-18(16)20/h1-5,7-9,11-13,21H,6,10,14-15H2,(H,24,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.223 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: 0.0598544  Sterimol/B1: 2.74209  Sterimol/B2: 3.50892  Sterimol/B3: 5.27724
  Sterimol/B4: 5.59707  Sterimol/L: 18.8244 
 
 Surface and Volume Properties
  Accessible surface: 636.447  Positive charged surface: 378.705  Negative charged surface: 246.671  Volume: 350.875
  Hydrophobic surface: 570.849  Hydrophilic surface: 65.598
 
 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.