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PUBCHEM-ZINC05524252

 MMsINC code: MMs03297073
Type: Neutral
Formula: C23H39NO
SMILES:   Oc1c(cc(cc1CN(C)C)C(CCCCCC)C)C1CCCCC1
InChI:   InChI=1/C23H39NO/c1-5-6-7-9-12-18(2)20-15-21(17-24(3)4)23(25)22(16-20)19-13-10-8-11-14-19/h15-16,18-19,25H,5-14,17H2,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.571 g/mol  logS: -7.60937  SlogP: 6.8418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100636  Sterimol/B1: 3.2647  Sterimol/B2: 4.93472  Sterimol/B3: 5.76191
  Sterimol/B4: 8.45111  Sterimol/L: 18.0077 
 
 Surface and Volume Properties
  Accessible surface: 703.267  Positive charged surface: 586.153  Negative charged surface: 117.114  Volume: 397.25
  Hydrophobic surface: 627.188  Hydrophilic surface: 76.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs03297074
PUBCHEM-ZINC05524252