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PUBCHEM-ZINC01998629

 MMsINC code: MMs02841015
Type: Neutral
Formula: C23H29NO3
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC(N(C)C(C1)C)(C)C
InChI:   InChI=1/C23H29NO3/c1-17-15-20(16-22(2,3)24(17)4)27-21(25)23(26,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,20,26H,15-16H2,1-4H3/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.489 g/mol  logS: -4.76387  SlogP: 4.0385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108881  Sterimol/B1: 2.65839  Sterimol/B2: 3.57222  Sterimol/B3: 4.62995
  Sterimol/B4: 8.96958  Sterimol/L: 14.764 
 
 Surface and Volume Properties
  Accessible surface: 641.124  Positive charged surface: 412.664  Negative charged surface: 228.46  Volume: 377.75
  Hydrophobic surface: 549.484  Hydrophilic surface: 91.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02841016
PUBCHEM-ZINC01998629