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IBS-ZINC02310435

 MMsINC code: MMs01829337
Type: Neutral
Formula: C26H27N2+
SMILES:   [nH+]1c(c([nH]c1-c1ccc(cc1)C(C)C)-c1cc(ccc1C)C)-c1ccccc1
InChI:   InChI=1/C26H26N2/c1-17(2)20-12-14-22(15-13-20)26-27-24(21-8-6-5-7-9-21)25(28-26)23-16-18(3)10-11-19(23)4/h5-17H,1-4H3,(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.516 g/mol  logS: -9.89293  SlogP: 6.57004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856252  Sterimol/B1: 2.3214  Sterimol/B2: 2.32293  Sterimol/B3: 6.2889
  Sterimol/B4: 10.8095  Sterimol/L: 16.7964 
 
 Surface and Volume Properties
  Accessible surface: 689.993  Positive charged surface: 447.094  Negative charged surface: 242.899  Volume: 399.75
  Hydrophobic surface: 615.878  Hydrophilic surface: 74.115
 
 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: 1
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Ions/Tautomers related molecules


MMs01829338
IBS-ZINC02310435