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CHEMBRIDGE-ZINC04611880

 MMsINC code: MMs00772971
Type: Neutral
Formula: C21H29NO2
SMILES:   O(CC)c1ccc(cc1)C(=O)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H29NO2/c1-3-24-19-6-4-18(5-7-19)20(23)22-14(2)21-11-15-8-16(12-21)10-17(9-15)13-21/h4-7,14-17H,3,8-13H2,1-2H3,(H,22,23)/t14-,15-,16+,17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -5.95353  SlogP: 4.42  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701062  Sterimol/B1: 3.11164  Sterimol/B2: 3.47855  Sterimol/B3: 4.00632
  Sterimol/B4: 6.44158  Sterimol/L: 17.2685 
 
 Surface and Volume Properties
  Accessible surface: 585.717  Positive charged surface: 416.353  Negative charged surface: 169.364  Volume: 338.5
  Hydrophobic surface: 509.214  Hydrophilic surface: 76.503
 
 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.