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IBS-ZINC02275643

 MMsINC code: MMs01821747
Type: Neutral
Formula: C27H29N2+
SMILES:   [nH+]1c(-c2c(cc(cc2C)C)C)c([nH]c1-c1c(cc(cc1C)C)C)-c1ccccc1
InChI:   InChI=1/C27H28N2/c1-16-12-18(3)23(19(4)13-16)26-25(22-10-8-7-9-11-22)28-27(29-26)24-20(5)14-17(2)15-21(24)6/h7-15H,1-6H3,(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.543 g/mol  logS: -10.2843  SlogP: 6.68032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163557  Sterimol/B1: 2.33976  Sterimol/B2: 3.71146  Sterimol/B3: 5.21741
  Sterimol/B4: 9.8353  Sterimol/L: 17.0677 
 
 Surface and Volume Properties
  Accessible surface: 675.769  Positive charged surface: 415.73  Negative charged surface: 260.039  Volume: 416
  Hydrophobic surface: 647.609  Hydrophilic surface: 28.16
 
 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


MMs01821748
IBS-ZINC02275643