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PUBCHEM-ZINC05011879

 MMsINC code: MMs03189291
Type: Neutral
Formula: C23H30N2O3
SMILES:   O(C)c1cc2C3N(CCc2cc1OC)C(CC)C(O)(CC3)Cc1ncccc1
InChI:   InChI=1/C23H30N2O3/c1-4-22-23(26,15-17-7-5-6-11-24-17)10-8-19-18-14-21(28-3)20(27-2)13-16(18)9-12-25(19)22/h5-7,11,13-14,19,22,26H,4,8-10,12,15H2,1-3H3/t19-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -3.14393  SlogP: 3.63964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812064  Sterimol/B1: 2.53789  Sterimol/B2: 3.28576  Sterimol/B3: 4.5558
  Sterimol/B4: 9.72506  Sterimol/L: 17.5248 
 
 Surface and Volume Properties
  Accessible surface: 631.843  Positive charged surface: 491.57  Negative charged surface: 140.273  Volume: 378
  Hydrophobic surface: 580.014  Hydrophilic surface: 51.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs03189292
PUBCHEM-ZINC05011879