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ENAMINE-ZINC02639131

 MMsINC code: MMs01267860
Type: Neutral
Formula: C26H34NO3+
SMILES:   O(CC(O)C[NH+]1CC2(CC(CC1C2)(C)C)C)c1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C26H33NO3/c1-25(2)13-21-14-26(3,17-25)18-27(21)15-22(28)16-30-23-11-9-20(10-12-23)24(29)19-7-5-4-6-8-19/h4-12,21-22,28H,13-18H2,1-3H3/p+1/t21-,22-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.562 g/mol  logS: -5.59233  SlogP: 3.1408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325485  Sterimol/B1: 2.49366  Sterimol/B2: 3.78769  Sterimol/B3: 3.81752
  Sterimol/B4: 7.02129  Sterimol/L: 21.8736 
 
 Surface and Volume Properties
  Accessible surface: 730.604  Positive charged surface: 498.118  Negative charged surface: 232.486  Volume: 427.375
  Hydrophobic surface: 608.571  Hydrophilic surface: 122.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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


MMs01267861
ENAMINE-ZINC02639131