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ASINEX-ZINC00135264

 MMsINC code: MMs00080964
Type: Tautomer
Formula: C20H21N5
SMILES:   n12c(nc3c1cccc3)C(=C1C(CCC1)=C2N1CCN(CC1)C)C#N
InChI:   InChI=1/C20H21N5/c1-23-9-11-24(12-10-23)20-15-6-4-5-14(15)16(13-21)19-22-17-7-2-3-8-18(17)25(19)20/h2-3,7-8H,4-6,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.423 g/mol  logS: -3.87807  SlogP: 2.92698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102082  Sterimol/B1: 3.5668  Sterimol/B2: 3.61002  Sterimol/B3: 3.67173
  Sterimol/B4: 8.67294  Sterimol/L: 13.7044 
 
 Surface and Volume Properties
  Accessible surface: 553.51  Positive charged surface: 396.808  Negative charged surface: 156.702  Volume: 331.125
  Hydrophobic surface: 446.709  Hydrophilic surface: 106.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00080963
ASINEX-ZINC00135264