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ENAMINE-ZINC02336997

 MMsINC code: MMs01250045
Type: Neutral
Formula: C27H19N2+
SMILES:   [nH+]1c2c3c(c4c(c2n(c1-c1ccccc1)-c1ccccc1)cccc4)cccc3
InChI:   InChI=1/C27H18N2/c1-3-11-19(12-4-1)27-28-25-23-17-9-7-15-21(23)22-16-8-10-18-24(22)26(25)29(27)20-13-5-2-6-14-20/h1-18H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.463 g/mol  logS: -9.93948  SlogP: 6.418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747542  Sterimol/B1: 3.46398  Sterimol/B2: 3.48187  Sterimol/B3: 3.65825
  Sterimol/B4: 8.48441  Sterimol/L: 15.1394 
 
 Surface and Volume Properties
  Accessible surface: 622.066  Positive charged surface: 354.888  Negative charged surface: 255.801  Volume: 379.25
  Hydrophobic surface: 594.963  Hydrophilic surface: 27.103
 
 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


MMs01250046
ENAMINE-ZINC02336997