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ASINEX-ZINC00716605

 MMsINC code: MMs00152785
Type: Neutral
Formula: C29H32N6
SMILES:   n1c2c(n(Cc3ccccc3)c1CNc1nc3c(n1CCN1CCCCC1)cccc3)cccc2
InChI:   InChI=1/C29H32N6/c1-3-11-23(12-4-1)22-35-27-16-8-5-13-24(27)31-28(35)21-30-29-32-25-14-6-7-15-26(25)34(29)20-19-33-17-9-2-10-18-33/h1,3-8,11-16H,2,9-10,17-22H2,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.617 g/mol  logS: -6.43016  SlogP: 6.3315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243872  Sterimol/B1: 2.22078  Sterimol/B2: 7.17318  Sterimol/B3: 7.34935
  Sterimol/B4: 9.06199  Sterimol/L: 16.8062 
 
 Surface and Volume Properties
  Accessible surface: 759.273  Positive charged surface: 496.876  Negative charged surface: 262.396  Volume: 475.25
  Hydrophobic surface: 695.005  Hydrophilic surface: 64.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00152787
ASINEX-ZINC00716605


MMs00152786
ASINEX-ZINC00716605