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ASINEX-ZINC04850650

 MMsINC code: MMs00381833
Type: Neutral
Formula: C21H21N5O
SMILES:   O(C)c1cc2cc(C#N)c(nc2cc1)N1CCN(CC1)Cc1ncccc1
InChI:   InChI=1/C21H21N5O/c1-27-19-5-6-20-16(13-19)12-17(14-22)21(24-20)26-10-8-25(9-11-26)15-18-4-2-3-7-23-18/h2-7,12-13H,8-11,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.433 g/mol  logS: -3.32281  SlogP: 3.09868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623821  Sterimol/B1: 2.94239  Sterimol/B2: 4.03342  Sterimol/B3: 4.2103
  Sterimol/B4: 8.50601  Sterimol/L: 18.5599 
 
 Surface and Volume Properties
  Accessible surface: 641.046  Positive charged surface: 454.825  Negative charged surface: 180.628  Volume: 353.375
  Hydrophobic surface: 522.836  Hydrophilic surface: 118.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs00381834
ASINEX-ZINC04850650