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ASINEX-ZINC04042269

 MMsINC code: MMs00298036
Type: Neutral
Formula: C22H27N5O
SMILES:   O1CCN(CC1)CCCNC=1n2c(nc3c2cccc3)C(C#N)=C(C=1)C(C)C
InChI:   InChI=1/C22H27N5O/c1-16(2)17-14-21(24-8-5-9-26-10-12-28-13-11-26)27-20-7-4-3-6-19(20)25-22(27)18(17)15-23/h3-4,6-7,14,16,24H,5,8-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -4.69184  SlogP: 3.09338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418562  Sterimol/B1: 2.35861  Sterimol/B2: 2.54479  Sterimol/B3: 4.88138
  Sterimol/B4: 11.5224  Sterimol/L: 17.9128 
 
 Surface and Volume Properties
  Accessible surface: 677.643  Positive charged surface: 475.025  Negative charged surface: 202.619  Volume: 381.75
  Hydrophobic surface: 527.871  Hydrophilic surface: 149.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00298037
ASINEX-ZINC04042269