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ASINEX-ZINC04371037

 MMsINC code: MMs00327779
Type: Neutral
Formula: C19H25N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NCC)N(C)C(=O)NC2=O)c1cc(ccc1)CC
InChI:   InChI=1/C19H25N5O4/c1-4-12-7-6-8-14(9-12)28-11-13(25)10-24-15-16(21-18(24)20-5-2)23(3)19(27)22-17(15)26/h6-9,13,25H,4-5,10-11H2,1-3H3,(H,20,21)(H,22,26,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.44 g/mol  logS: -4.15105  SlogP: 1.88317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640595  Sterimol/B1: 2.42852  Sterimol/B2: 4.59561  Sterimol/B3: 5.79622
  Sterimol/B4: 8.1633  Sterimol/L: 18.2842 
 
 Surface and Volume Properties
  Accessible surface: 685.622  Positive charged surface: 482.625  Negative charged surface: 202.997  Volume: 365
  Hydrophobic surface: 460.053  Hydrophilic surface: 225.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.