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CHEMSTAR-ZINC04555389

 MMsINC code: MMs01118924
Type: Neutral
Formula: C25H27NO
SMILES:   OC1(CC(NC(C1C)c1ccccc1)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C25H27NO/c1-19-24(22-15-9-4-10-16-22)26-23(21-13-7-3-8-14-21)18-25(19,27)17-20-11-5-2-6-12-20/h2-16,19,23-24,26-27H,17-18H2,1H3/t19-,23+,24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.497 g/mol  logS: -5.27426  SlogP: 5.26317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145609  Sterimol/B1: 2.12396  Sterimol/B2: 3.89784  Sterimol/B3: 5.33632
  Sterimol/B4: 8.83094  Sterimol/L: 16.5199 
 
 Surface and Volume Properties
  Accessible surface: 622.438  Positive charged surface: 357.711  Negative charged surface: 264.727  Volume: 371.5
  Hydrophobic surface: 578.52  Hydrophilic surface: 43.918
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01118925
CHEMSTAR-ZINC04555389