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ASINEX-ZINC04136578

 MMsINC code: MMs00309816
Type: Neutral
Formula: C20H20N3+
SMILES:   [nH+]1c2c(n(C)c1/C(=C/c1ccc(cc1)C(C)C)/C#N)cccc2
InChI:   InChI=1/C20H19N3/c1-14(2)16-10-8-15(9-11-16)12-17(13-21)20-22-18-6-4-5-7-19(18)23(20)3/h4-12,14H,1-3H3/p+1/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.401 g/mol  logS: -5.64462  SlogP: 4.53918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330985  Sterimol/B1: 2.99636  Sterimol/B2: 3.66438  Sterimol/B3: 4.46174
  Sterimol/B4: 5.20614  Sterimol/L: 18.3618 
 
 Surface and Volume Properties
  Accessible surface: 592.398  Positive charged surface: 384.545  Negative charged surface: 207.853  Volume: 321
  Hydrophobic surface: 443.806  Hydrophilic surface: 148.592
 
 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: 1
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Ions/Tautomers related molecules


MMs00309817
ASINEX-ZINC04136578