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CHEMBLOCK-ZINC04653427

 MMsINC code: MMs00567737
Type: Neutral
Formula: C20H26N2O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)N)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H26N2O2/c21-18(23)17(9-13-4-2-1-3-5-13)22-19(24)20-10-14-6-15(11-20)8-16(7-14)12-20/h1-5,14-17H,6-12H2,(H2,21,23)(H,22,24)/t14-,15+,16-,17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -5.26891  SlogP: 2.41557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138114  Sterimol/B1: 2.53396  Sterimol/B2: 3.70193  Sterimol/B3: 4.06729
  Sterimol/B4: 9.2943  Sterimol/L: 13.2531 
 
 Surface and Volume Properties
  Accessible surface: 550.789  Positive charged surface: 379.782  Negative charged surface: 171.007  Volume: 326.625
  Hydrophobic surface: 437.558  Hydrophilic surface: 113.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.