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ASINEX-ZINC02200314

 MMsINC code: MMs00265102
Type: Neutral
Formula: C19H26N4O3
SMILES:   O=C1N=C(NC(C1C(OCC)=O)c1ccccc1)N1CCN(CC1)CC
InChI:   InChI=1/C19H26N4O3/c1-3-22-10-12-23(13-11-22)19-20-16(14-8-6-5-7-9-14)15(17(24)21-19)18(25)26-4-2/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,20,21,24)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.442 g/mol  logS: -2.76296  SlogP: 1.1258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987844  Sterimol/B1: 3.76846  Sterimol/B2: 3.95847  Sterimol/B3: 4.69907
  Sterimol/B4: 5.51114  Sterimol/L: 18.1321 
 
 Surface and Volume Properties
  Accessible surface: 607.975  Positive charged surface: 460.08  Negative charged surface: 147.895  Volume: 345.875
  Hydrophobic surface: 469.275  Hydrophilic surface: 138.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00265103
ASINEX-ZINC02200314