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ASINEX-ZINC04817399

 MMsINC code: MMs00373794
Type: Neutral
Formula: C23H27N5O
SMILES:   O(C)c1ccc(cc1)C=1N(c2n(C=1)c1c(n2)cccc1)CCN1CCN(CC1)C
InChI:   InChI=1/C23H27N5O/c1-25-11-13-26(14-12-25)15-16-27-22(18-7-9-19(29-2)10-8-18)17-28-21-6-4-3-5-20(21)24-23(27)28/h3-10,17H,11-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.503 g/mol  logS: -4.4776  SlogP: 3.0679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739996  Sterimol/B1: 2.42803  Sterimol/B2: 3.31167  Sterimol/B3: 3.62053
  Sterimol/B4: 11.8619  Sterimol/L: 17.0912 
 
 Surface and Volume Properties
  Accessible surface: 688.938  Positive charged surface: 516.727  Negative charged surface: 172.211  Volume: 391.625
  Hydrophobic surface: 636.279  Hydrophilic surface: 52.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00373795
ASINEX-ZINC04817399