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PUBCHEM-ZINC07009649

 MMsINC code: MMs03909863
Type: Neutral
Formula: C23H30N2O3
SMILES:   O(CC(=O)N1CCN(CC1)C(C)c1ccc(cc1)C(C)C)c1cc(O)ccc1
InChI:   InChI=1/C23H30N2O3/c1-17(2)19-7-9-20(10-8-19)18(3)24-11-13-25(14-12-24)23(27)16-28-22-6-4-5-21(26)15-22/h4-10,15,17-18,26H,11-14,16H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -4.78609  SlogP: 3.8953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434304  Sterimol/B1: 2.67327  Sterimol/B2: 3.81983  Sterimol/B3: 4.94156
  Sterimol/B4: 8.02421  Sterimol/L: 19.9147 
 
 Surface and Volume Properties
  Accessible surface: 690.791  Positive charged surface: 477.761  Negative charged surface: 213.03  Volume: 391.25
  Hydrophobic surface: 537.366  Hydrophilic surface: 153.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03909864
PUBCHEM-ZINC07009649