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ENAMINE-ZINC06589183

 MMsINC code: MMs01680230
Type: Neutral
Formula: C23H19N4+
SMILES:   [nH+]1c2c(n(C)c1-c1cnn(c1-c1ccccc1)-c1ccccc1)cccc2
InChI:   InChI=1/C23H18N4/c1-26-21-15-9-8-14-20(21)25-23(26)19-16-24-27(18-12-6-3-7-13-18)22(19)17-10-4-2-5-11-17/h2-16H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.433 g/mol  logS: -6.90895  SlogP: 4.8713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697494  Sterimol/B1: 2.31471  Sterimol/B2: 2.83473  Sterimol/B3: 4.39529
  Sterimol/B4: 9.20079  Sterimol/L: 17.3089 
 
 Surface and Volume Properties
  Accessible surface: 609.997  Positive charged surface: 380.315  Negative charged surface: 229.682  Volume: 355.5
  Hydrophobic surface: 554.587  Hydrophilic surface: 55.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01680231
ENAMINE-ZINC06589183