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PUBCHEM-ZINC05643205

 MMsINC code: MMs03332886
Type: Neutral
Formula: C21H27NO
SMILES:   OC1CC(N(C)C(C1CCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H27NO/c1-3-10-18-20(23)15-19(16-11-6-4-7-12-16)22(2)21(18)17-13-8-5-9-14-17/h4-9,11-14,18-21,23H,3,10,15H2,1-2H3/t18-,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -4.60628  SlogP: 4.7727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127266  Sterimol/B1: 2.23493  Sterimol/B2: 3.25795  Sterimol/B3: 4.02889
  Sterimol/B4: 8.63997  Sterimol/L: 14.9555 
 
 Surface and Volume Properties
  Accessible surface: 569.617  Positive charged surface: 389.486  Negative charged surface: 180.13  Volume: 333.125
  Hydrophobic surface: 510.94  Hydrophilic surface: 58.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03332887
PUBCHEM-ZINC05643205