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ENAMINE-ZINC04846406

 MMsINC code: MMs01557247
Type: Neutral
Formula: C22H29NO3
SMILES:   O(C(=O)c1cc(ccc1)C)CC(=O)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H29NO3/c1-14-4-3-5-19(6-14)21(25)26-13-20(24)23-15(2)22-10-16-7-17(11-22)9-18(8-16)12-22/h3-6,15-18H,7-13H2,1-2H3,(H,23,24)/t15-,16-,17+,18-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=86.7309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -6.45803  SlogP: 3.87292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484647  Sterimol/B1: 3.07858  Sterimol/B2: 3.60034  Sterimol/B3: 4.24349
  Sterimol/B4: 5.56141  Sterimol/L: 19.6276 
 
 Surface and Volume Properties
  Accessible surface: 632.668  Positive charged surface: 433.873  Negative charged surface: 198.795  Volume: 357.875
  Hydrophobic surface: 542.898  Hydrophilic surface: 89.77
 
 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.