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ASINEX-ZINC04847729

 MMsINC code: MMs00377834
Type: Neutral
Formula: C19H27N5O
SMILES:   Oc1ccc(cc1)C(N1CCC(CC1)C)c1nnnn1C1CCCC1
InChI:   InChI=1/C19H27N5O/c1-14-10-12-23(13-11-14)18(15-6-8-17(25)9-7-15)19-20-21-22-24(19)16-4-2-3-5-16/h6-9,14,16,18,25H,2-5,10-13H2,1H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=61.4036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.459 g/mol  logS: -2.56398  SlogP: 3.5061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12536  Sterimol/B1: 2.56942  Sterimol/B2: 3.26065  Sterimol/B3: 4.87469
  Sterimol/B4: 9.95684  Sterimol/L: 15.0403 
 
 Surface and Volume Properties
  Accessible surface: 596.186  Positive charged surface: 407.401  Negative charged surface: 155.435  Volume: 342.75
  Hydrophobic surface: 502.816  Hydrophilic surface: 93.37
 
 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


MMs00377835
ASINEX-ZINC04847729