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ASINEX-ZINC04858173

 MMsINC code: MMs00386154
Type: Neutral
Formula: C23H27N5O3
SMILES:   O1c2cc(NC(=O)CN3CCN(CC3)c3nc4c(n3C(C)C)cccc4)ccc2OC1
InChI:   InChI=1/C23H27N5O3/c1-16(2)28-19-6-4-3-5-18(19)25-23(28)27-11-9-26(10-12-27)14-22(29)24-17-7-8-20-21(13-17)31-15-30-20/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.501 g/mol  logS: -4.88042  SlogP: 3.2021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665048  Sterimol/B1: 2.07297  Sterimol/B2: 3.51305  Sterimol/B3: 6.51024
  Sterimol/B4: 6.96639  Sterimol/L: 19.9289 
 
 Surface and Volume Properties
  Accessible surface: 713.14  Positive charged surface: 502.492  Negative charged surface: 210.648  Volume: 403.5
  Hydrophobic surface: 550.836  Hydrophilic surface: 162.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00386155
ASINEX-ZINC04858173