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ASINEX-ZINC04003443

 MMsINC code: MMs00295508
Type: Tautomer
Formula: C20H23N5
SMILES:   n12c(nc3c1cccc3)C(=C1C(CCC1)=C2NCCCN(C)C)C#N
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.439 g/mol  logS: -3.80005  SlogP: 3.22088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361632  Sterimol/B1: 2.5016  Sterimol/B2: 3.92663  Sterimol/B3: 6.4018
  Sterimol/B4: 6.54703  Sterimol/L: 16.096 
 
 Surface and Volume Properties
  Accessible surface: 614.207  Positive charged surface: 431.988  Negative charged surface: 182.219  Volume: 336.625
  Hydrophobic surface: 511.938  Hydrophilic surface: 102.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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