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ENAMINE-ZINC05454395

 MMsINC code: MMs01615727
Type: Neutral
Formula: C21H29NO2
SMILES:   O(C)c1cc(ccc1)CC(=O)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C21H29NO2/c1-14(21-11-16-6-17(12-21)8-18(7-16)13-21)22-20(23)10-15-4-3-5-19(9-15)24-2/h3-5,9,14,16-18H,6-8,10-13H2,1-2H3,(H,22,23)/t14-,16-,17+,18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -5.68779  SlogP: 3.95877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758106  Sterimol/B1: 2.03553  Sterimol/B2: 2.75401  Sterimol/B3: 5.05492
  Sterimol/B4: 6.64978  Sterimol/L: 17.2913 
 
 Surface and Volume Properties
  Accessible surface: 592.117  Positive charged surface: 444.709  Negative charged surface: 147.408  Volume: 338
  Hydrophobic surface: 537.778  Hydrophilic surface: 54.339
 
 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.