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PUBCHEM-ZINC05561340

 MMsINC code: MMs03307367
Type: Neutral
Formula: C23H31NO
SMILES:   Oc1cc(ccc1)C1(CN(CCC1C)CCc1ccccc1)CCC
InChI:   InChI=1/C23H31NO/c1-3-14-23(21-10-7-11-22(25)17-21)18-24(15-12-19(23)2)16-13-20-8-5-4-6-9-20/h4-11,17,19,25H,3,12-16,18H2,1-2H3/t19-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.507 g/mol  logS: -4.95959  SlogP: 5.01457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157303  Sterimol/B1: 2.38079  Sterimol/B2: 3.03975  Sterimol/B3: 6.66464
  Sterimol/B4: 8.6163  Sterimol/L: 17.5754 
 
 Surface and Volume Properties
  Accessible surface: 624.782  Positive charged surface: 415.146  Negative charged surface: 209.636  Volume: 365
  Hydrophobic surface: 533.127  Hydrophilic surface: 91.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03307368
PUBCHEM-ZINC05561340