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ASINEX-ZINC00135236

 MMsINC code: MMs00080951
Type: Neutral
Formula: C20H17N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1cc(ccc1)C)=CC(C)=C2C#N
InChI:   InChI=1/C20H16N4/c1-13-6-5-7-15(10-13)22-19-11-14(2)16(12-21)20-23-17-8-3-4-9-18(17)24(19)20/h3-11,22H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.384 g/mol  logS: -5.54365  SlogP: 3.985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575855  Sterimol/B1: 2.54625  Sterimol/B2: 4.76483  Sterimol/B3: 5.24207
  Sterimol/B4: 7.30204  Sterimol/L: 15.1217 
 
 Surface and Volume Properties
  Accessible surface: 572.807  Positive charged surface: 333.745  Negative charged surface: 239.062  Volume: 318.625
  Hydrophobic surface: 449.512  Hydrophilic surface: 123.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs00080952
ASINEX-ZINC00135236