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ASINEX-ZINC02261978

 MMsINC code: MMs00266576
Type: Neutral
Formula: C29H25N2+
SMILES:   [nH+]1c(c([nH]c1-c1ccc(cc1)-c1ccccc1)-c1ccccc1)-c1cc(C)c(cc1
)C
InChI:   InChI=1/C29H24N2/c1-20-13-14-26(19-21(20)2)28-27(24-11-7-4-8-12-24)30-29(31-28)25-17-15-23(16-18-25)22-9-5-3-6-10-22/h3-19H,1-2H3,(H,30,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.533 g/mol  logS: -10.8149  SlogP: 7.11364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341763  Sterimol/B1: 2.76366  Sterimol/B2: 3.2535  Sterimol/B3: 4.18647
  Sterimol/B4: 10.0573  Sterimol/L: 20.2744 
 
 Surface and Volume Properties
  Accessible surface: 735.507  Positive charged surface: 436.212  Negative charged surface: 295.023  Volume: 425.625
  Hydrophobic surface: 694.082  Hydrophilic surface: 41.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs00266577
ASINEX-ZINC02261978