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CHEMBLOCK-ZINC00051762

 MMsINC code: MMs00489400
Type: Neutral
Formula: C18H21NO2
SMILES:   O=C(C)c1ccc(NC(=O)C2C3C2CCC=CCC3)cc1
InChI:   InChI=1/C18H21NO2/c1-12(20)13-8-10-14(11-9-13)19-18(21)17-15-6-4-2-3-5-7-16(15)17/h2-3,8-11,15-17H,4-7H2,1H3,(H,19,21)/b3-2-/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -4.03306  SlogP: 3.8201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698428  Sterimol/B1: 2.34548  Sterimol/B2: 3.66839  Sterimol/B3: 4.46255
  Sterimol/B4: 6.0101  Sterimol/L: 16.653 
 
 Surface and Volume Properties
  Accessible surface: 531.201  Positive charged surface: 345.977  Negative charged surface: 185.224  Volume: 290.625
  Hydrophobic surface: 431.722  Hydrophilic surface: 99.479
 
 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.