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ASINEX-ZINC04904925

 MMsINC code: MMs00400663
Type: Neutral
Formula: C23H27N5O2
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CN1CCN(CC1)C(=O)C)c1ccc(cc1)C
InChI:   InChI=1/C23H27N5O2/c1-16-4-6-18(7-5-16)23(30)24-19-8-9-21-20(14-19)25-22(26(21)3)15-27-10-12-28(13-11-27)17(2)29/h4-9,14H,10-13,15H2,1-3H3,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.502 g/mol  logS: -4.06855  SlogP: 3.42372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503213  Sterimol/B1: 3.26244  Sterimol/B2: 4.28811  Sterimol/B3: 4.71889
  Sterimol/B4: 6.50761  Sterimol/L: 21.6017 
 
 Surface and Volume Properties
  Accessible surface: 711.293  Positive charged surface: 476.721  Negative charged surface: 234.572  Volume: 396
  Hydrophobic surface: 599.606  Hydrophilic surface: 111.687
 
 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


MMs00400664
ASINEX-ZINC04904925