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ASINEX-ZINC04003443

 MMsINC code: MMs00295509
Type: Ionized
Formula: C20H24N5+
SMILES:   [NH+](CCCNC=1n2c(nc3c2cccc3)C(=C2C=1CCC2)C#N)(C)C
InChI:   InChI=1/C20H23N5/c1-24(2)12-6-11-22-19-15-8-5-7-14(15)16(13-21)20-23-17-9-3-4-10-18(17)25(19)20/h3-4,9-10,22H,5-8,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.447 g/mol  logS: -3.77566  SlogP: 1.80378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040026  Sterimol/B1: 2.4939  Sterimol/B2: 4.20021  Sterimol/B3: 5.93039
  Sterimol/B4: 7.88919  Sterimol/L: 16.9988 
 
 Surface and Volume Properties
  Accessible surface: 621.037  Positive charged surface: 450.15  Negative charged surface: 170.887  Volume: 343.875
  Hydrophobic surface: 462.64  Hydrophilic surface: 158.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00295507
ASINEX-ZINC04003443