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ASINEX-ZINC04371121

 MMsINC code: MMs00327815
Type: Neutral
Formula: C20H25N5O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)c1ccccc1)N1CCCCCC1)C
InChI:   InChI=1/C20H25N5O3/c1-23-17-16(18(27)22-20(23)28)25(13-15(26)14-9-5-4-6-10-14)19(21-17)24-11-7-2-3-8-12-24/h4-6,9-10,15,26H,2-3,7-8,11-13H2,1H3,(H,22,27,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.452 g/mol  logS: -3.84475  SlogP: 2.6586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860183  Sterimol/B1: 3.10134  Sterimol/B2: 4.11318  Sterimol/B3: 5.66076
  Sterimol/B4: 7.01486  Sterimol/L: 15.5328 
 
 Surface and Volume Properties
  Accessible surface: 603.681  Positive charged surface: 415.848  Negative charged surface: 187.832  Volume: 360.875
  Hydrophobic surface: 442.675  Hydrophilic surface: 161.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.