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PUBCHEM-ZINC04582904

 MMsINC code: MMs03137577
Type: Neutral
Formula: C25H27NO2
SMILES:   OC(=O)C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(C)C
InChI:   InChI=1/C25H27NO2/c1-19(2)18-23(24(27)28)26-25(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23,26H,18H2,1-2H3,(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.496 g/mol  logS: -6.21644  SlogP: 5.3789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.460988  Sterimol/B1: 5.15076  Sterimol/B2: 5.35956  Sterimol/B3: 5.54996
  Sterimol/B4: 5.90245  Sterimol/L: 12.5191 
 
 Surface and Volume Properties
  Accessible surface: 594.3  Positive charged surface: 366.91  Negative charged surface: 227.39  Volume: 379.5
  Hydrophobic surface: 499.336  Hydrophilic surface: 94.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03137578
PUBCHEM-ZINC04582904