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ENAMINE-ZINC04032340

 MMsINC code: MMs01530795
Type: Neutral
Formula: C26H21N2+
SMILES:   [nH+]1c2c(n(Cc3cc4c(cc3)cccc4)c1\C=C\c1ccccc1)cccc2
InChI:   InChI=1/C26H20N2/c1-2-8-20(9-3-1)15-17-26-27-24-12-6-7-13-25(24)28(26)19-21-14-16-22-10-4-5-11-23(22)18-21/h1-18H,19H2/p+1/b17-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.468 g/mol  logS: -7.39908  SlogP: 6.0937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101576  Sterimol/B1: 3.51567  Sterimol/B2: 3.86998  Sterimol/B3: 4.14938
  Sterimol/B4: 8.96173  Sterimol/L: 15.4921 
 
 Surface and Volume Properties
  Accessible surface: 630.271  Positive charged surface: 361.708  Negative charged surface: 262.879  Volume: 379.5
  Hydrophobic surface: 586.239  Hydrophilic surface: 44.032
 
 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


MMs01530796
ENAMINE-ZINC04032340