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AURORAFEINCHEMIE-ZINC03999081

 MMsINC code: MMs00459949
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)=150.526 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: 0.216842  Sterimol/B1: 2.42167  Sterimol/B2: 4.72733  Sterimol/B3: 5.47825
  Sterimol/B4: 7.41642  Sterimol/L: 13.2571 
 
 Surface and Volume Properties
  Accessible surface: 566.241  Positive charged surface: 373.837  Negative charged surface: 186.146  Volume: 360.25
  Hydrophobic surface: 528.391  Hydrophilic surface: 37.85
 
 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:


MMs00459948
AURORAFEINCHEMIE-ZINC03999081