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PUBCHEM-ZINC06884282

 MMsINC code: MMs03888586
Type: Neutral
Formula: C20H25NO
SMILES:   OC1CC(NC(C1C(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO/c1-14(2)19-18(22)13-17(15-9-5-3-6-10-15)21-20(19)16-11-7-4-8-12-16/h3-12,14,17-22H,13H2,1-2H3/t17-,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=434.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -4.47533  SlogP: 4.2864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229449  Sterimol/B1: 2.48857  Sterimol/B2: 4.16254  Sterimol/B3: 5.38774
  Sterimol/B4: 6.05803  Sterimol/L: 14.0958 
 
 Surface and Volume Properties
  Accessible surface: 515.202  Positive charged surface: 321.345  Negative charged surface: 193.856  Volume: 301.75
  Hydrophobic surface: 449.085  Hydrophilic surface: 66.117
 
 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


MMs03888587
PUBCHEM-ZINC06884282