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ENAMINE-ZINC05442779

 MMsINC code: MMs01612730
Type: Neutral
Formula: C21H21NO3
SMILES:   o1c2c(cc(OC)cc2)c(C)c1C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C21H21NO3/c1-13-17-12-15(24-2)10-11-19(17)25-20(13)21(23)22-18-9-5-7-14-6-3-4-8-16(14)18/h3-4,6,8,10-12,18H,5,7,9H2,1-2H3,(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -6.00887  SlogP: 4.65269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796043  Sterimol/B1: 2.52673  Sterimol/B2: 2.76637  Sterimol/B3: 5.96
  Sterimol/B4: 6.30678  Sterimol/L: 18.2079 
 
 Surface and Volume Properties
  Accessible surface: 598.116  Positive charged surface: 397.93  Negative charged surface: 194.258  Volume: 326.5
  Hydrophobic surface: 552.143  Hydrophilic surface: 45.973
 
 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.