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PUBCHEM-ZINC05332057

MMsINC code: MMs03242100

Type: Neutral
Formula: C30H23N2+
SMILES:   [n+]1(c-2c(CCc3c-2cccc3)c(cc1-c1ccccc1)-c1ccccc1)-c1ccncc1
InChI:   InChI=1/C30H23N2/c1-3-9-22(10-4-1)28-21-29(24-12-5-2-6-13-24)32(25-17-19-31-20-18-25)30-26-14-8-7-11-23(26)15-16-27(28)30/h1-14,17-21H,15-16H2/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=244.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.528 g/mol  logS: -8.31117  SlogP: 6.45784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079903  Sterimol/B1: 3.35452  Sterimol/B2: 3.53528  Sterimol/B3: 5.5202
  Sterimol/B4: 9.06353  Sterimol/L: 15.2643 
 
 Surface and Volume Properties
  Accessible surface: 648.319  Positive charged surface: 390.754  Negative charged surface: 249.161  Volume: 411.375
  Hydrophobic surface: 626.406  Hydrophilic surface: 21.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: no related molecules available.