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ASINEX-ZINC04992882

 MMsINC code: MMs00425097
Type: Neutral
Formula: C19H24N4O3
SMILES:   o1cccc1C1CC(=O)c2c(nc(nc2C)N2CCN(CC2)CCO)C1
InChI:   InChI=1/C19H24N4O3/c1-13-18-15(11-14(12-16(18)25)17-3-2-10-26-17)21-19(20-13)23-6-4-22(5-7-23)8-9-24/h2-3,10,14,24H,4-9,11-12H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.426 g/mol  logS: -2.95359  SlogP: 1.40499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485311  Sterimol/B1: 2.02338  Sterimol/B2: 3.428  Sterimol/B3: 4.04403
  Sterimol/B4: 8.74917  Sterimol/L: 18.1643 
 
 Surface and Volume Properties
  Accessible surface: 621.475  Positive charged surface: 466.964  Negative charged surface: 154.511  Volume: 341
  Hydrophobic surface: 509.904  Hydrophilic surface: 111.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00425098
ASINEX-ZINC04992882