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CHEMBRIDGE-ZINC01211977

 MMsINC code: MMs00688636
Type: Neutral
Formula: C23H29NO
SMILES:   o1c(ccc1C)C(CC(NC(C)c1c2c(ccc1)cccc2)C)(C)C
InChI:   InChI=1/C23H29NO/c1-16(15-23(4,5)22-14-13-17(2)25-22)24-18(3)20-12-8-10-19-9-6-7-11-21(19)20/h6-14,16,18,24H,15H2,1-5H3/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.491 g/mol  logS: -6.15732  SlogP: 6.24372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107896  Sterimol/B1: 3.99443  Sterimol/B2: 4.21832  Sterimol/B3: 4.44902
  Sterimol/B4: 5.70837  Sterimol/L: 17.4519 
 
 Surface and Volume Properties
  Accessible surface: 611.292  Positive charged surface: 373.261  Negative charged surface: 229.101  Volume: 362.875
  Hydrophobic surface: 544.176  Hydrophilic surface: 67.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00688637
CHEMBRIDGE-ZINC01211977