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ASINEX-ZINC02215117

 MMsINC code: MMs00265474
Type: Neutral
Formula: C19H24N4O2
SMILES:   o1cccc1C1CC(=O)c2c(nc(nc2C)N2CCN(CC2)CC)C1
InChI:   InChI=1/C19H24N4O2/c1-3-22-6-8-23(9-7-22)19-20-13(2)18-15(21-19)11-14(12-16(18)24)17-5-4-10-25-17/h4-5,10,14H,3,6-9,11-12H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.427 g/mol  logS: -3.48334  SlogP: 2.43259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417822  Sterimol/B1: 2.62696  Sterimol/B2: 2.87536  Sterimol/B3: 4.25149
  Sterimol/B4: 7.84835  Sterimol/L: 17.8495 
 
 Surface and Volume Properties
  Accessible surface: 613.755  Positive charged surface: 448.862  Negative charged surface: 164.893  Volume: 331
  Hydrophobic surface: 528.436  Hydrophilic surface: 85.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00265475
ASINEX-ZINC02215117