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ASINEX-ZINC04454275

 MMsINC code: MMs00338285
Type: Neutral
Formula: C23H27N5O3
SMILES:   O(CC(=O)Nc1cc2nc(n(c2cc1)C)CN1CCN(CC1)C(=O)C)c1ccccc1
InChI:   InChI=1/C23H27N5O3/c1-17(29)28-12-10-27(11-13-28)15-22-25-20-14-18(8-9-21(20)26(22)2)24-23(30)16-31-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.501 g/mol  logS: -3.67145  SlogP: 2.8805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190744  Sterimol/B1: 2.0822  Sterimol/B2: 2.53449  Sterimol/B3: 4.41933
  Sterimol/B4: 9.00506  Sterimol/L: 23.5124 
 
 Surface and Volume Properties
  Accessible surface: 738.339  Positive charged surface: 512.3  Negative charged surface: 226.039  Volume: 407.25
  Hydrophobic surface: 620.884  Hydrophilic surface: 117.455
 
 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


MMs00338286
ASINEX-ZINC04454275