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CHEMSTAR-ZINC02379772

 MMsINC code: MMs01081180
Type: Neutral
Formula: C21H25NO
SMILES:   OC1(CC(NC(C1C)c1ccccc1)c1ccccc1)CC=C
InChI:   InChI=1/C21H25NO/c1-3-14-21(23)15-19(17-10-6-4-7-11-17)22-20(16(21)2)18-12-8-5-9-13-18/h3-13,16,19-20,22-23H,1,14-15H2,2H3/t16-,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.437 g/mol  logS: -4.13649  SlogP: 4.5966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347359  Sterimol/B1: 2.52518  Sterimol/B2: 3.46305  Sterimol/B3: 7.37677
  Sterimol/B4: 7.68213  Sterimol/L: 13.4969 
 
 Surface and Volume Properties
  Accessible surface: 549.096  Positive charged surface: 328.568  Negative charged surface: 220.527  Volume: 323
  Hydrophobic surface: 465.303  Hydrophilic surface: 83.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01081181
CHEMSTAR-ZINC02379772