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CHEMBLOCK-ZINC04727347

 MMsINC code: MMs00574382
Type: Neutral
Formula: C21H29NO2
SMILES:   O(C)c1ccc(cc1C(=O)NC(C)C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H29NO2/c1-13(2)22-20(23)18-9-17(4-5-19(18)24-3)21-10-14-6-15(11-21)8-16(7-14)12-21/h4-5,9,13-16H,6-8,10-12H2,1-3H3,(H,22,23)/t14-,15+,16-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -7.04059  SlogP: 4.3012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976954  Sterimol/B1: 2.04531  Sterimol/B2: 2.76402  Sterimol/B3: 4.5659
  Sterimol/B4: 9.66966  Sterimol/L: 14.2797 
 
 Surface and Volume Properties
  Accessible surface: 593.06  Positive charged surface: 461.304  Negative charged surface: 131.756  Volume: 335.625
  Hydrophobic surface: 517.139  Hydrophilic surface: 75.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.