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PUBCHEM-ZINC03738239

 MMsINC code: MMs03065213
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(CC(C)C)c1ccc(cc1)C1NCCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C23H28N2O2/c1-4-26-18-9-10-21-20(13-18)19-11-12-24-22(23(19)25-21)16-5-7-17(8-6-16)27-14-15(2)3/h5-10,13,15,22,24-25H,4,11-12,14H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -4.67869  SlogP: 4.93197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687466  Sterimol/B1: 2.42057  Sterimol/B2: 2.89737  Sterimol/B3: 5.17171
  Sterimol/B4: 9.08993  Sterimol/L: 19.9203 
 
 Surface and Volume Properties
  Accessible surface: 685.614  Positive charged surface: 480.797  Negative charged surface: 198.877  Volume: 378
  Hydrophobic surface: 580.493  Hydrophilic surface: 105.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03065214
PUBCHEM-ZINC03738239