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ASINEX-ZINC04385494

 MMsINC code: MMs00330189
Type: Neutral
Formula: C22H29N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1C)CN1CCCCC1C)C
InChI:   InChI=1/C22H29N5O2/c1-15-9-5-6-11-17(15)13-27-18(14-26-12-8-7-10-16(26)2)23-20-19(27)21(28)25(4)22(29)24(20)3/h5-6,9,11,16H,7-8,10,12-14H2,1-4H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -3.71478  SlogP: 3.78882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209708  Sterimol/B1: 3.78564  Sterimol/B2: 4.59321  Sterimol/B3: 5.22174
  Sterimol/B4: 8.62164  Sterimol/L: 14.8671 
 
 Surface and Volume Properties
  Accessible surface: 635.994  Positive charged surface: 470.849  Negative charged surface: 165.146  Volume: 383.375
  Hydrophobic surface: 540.098  Hydrophilic surface: 95.896
 
 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


MMs00330190
ASINEX-ZINC04385494