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IBS-ZINC01295561

 MMsINC code: MMs01766242
Type: Tautomer
Formula: C24H28N2
SMILES:   n1(c2c(CCN3CC(CCC23C)C)c2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C24H28N2/c1-18-12-14-24(2)23-21(13-15-25(24)16-18)20-10-6-7-11-22(20)26(23)17-19-8-4-3-5-9-19/h3-11,18H,12-17H2,1-2H3/t18-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.502 g/mol  logS: -4.82806  SlogP: 5.77067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171957  Sterimol/B1: 3.1394  Sterimol/B2: 4.31447  Sterimol/B3: 5.11499
  Sterimol/B4: 6.82741  Sterimol/L: 14.67 
 
 Surface and Volume Properties
  Accessible surface: 573.736  Positive charged surface: 388.166  Negative charged surface: 180.011  Volume: 362.875
  Hydrophobic surface: 535.258  Hydrophilic surface: 38.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs01766241
IBS-ZINC01295561