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NCID-ZINC00990239

 MMsINC code: MMs02218191
Type: Neutral
Formula: C24H21N4+
SMILES:   [nH+]1c2c(cccc2)c(N)c(-c2nc3c(c(c2)C)c(nc2c3cccc2)C)c1C
InChI:   InChI=1/C24H20N4/c1-13-12-20(22-15(3)27-18-10-6-4-8-16(18)23(22)25)28-24-17-9-5-7-11-19(17)26-14(2)21(13)24/h4-12H,1-3H3,(H2,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.46 g/mol  logS: -6.34287  SlogP: 4.92476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105602  Sterimol/B1: 2.13215  Sterimol/B2: 4.02114  Sterimol/B3: 4.40931
  Sterimol/B4: 9.76488  Sterimol/L: 16.6757 
 
 Surface and Volume Properties
  Accessible surface: 620.772  Positive charged surface: 374.259  Negative charged surface: 228.242  Volume: 365.125
  Hydrophobic surface: 528.299  Hydrophilic surface: 92.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02218192
NCID-ZINC00990239