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ASINEX-ZINC04487617

 MMsINC code: MMs00341231
Type: Neutral
Formula: C21H26N4O
SMILES:   O=C1CC(Cc2nc(ncc12)N1CCN(CC1)Cc1ccccc1)(C)C
InChI:   InChI=1/C21H26N4O/c1-21(2)12-18-17(19(26)13-21)14-22-20(23-18)25-10-8-24(9-11-25)15-16-6-4-3-5-7-16/h3-7,14H,8-13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.466 g/mol  logS: -4.38735  SlogP: 3.22027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589634  Sterimol/B1: 2.70739  Sterimol/B2: 3.43822  Sterimol/B3: 4.20474
  Sterimol/B4: 6.72081  Sterimol/L: 17.5963 
 
 Surface and Volume Properties
  Accessible surface: 618.605  Positive charged surface: 450.982  Negative charged surface: 167.623  Volume: 353
  Hydrophobic surface: 511.634  Hydrophilic surface: 106.971
 
 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


MMs00341232
ASINEX-ZINC04487617