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ASINEX-ZINC04847730

 MMsINC code: MMs00377836
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-/m1/s1

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Potential Energy
Epot(MMFF94)=62.2829 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: 0.116726  Sterimol/B1: 2.59921  Sterimol/B2: 3.21944  Sterimol/B3: 4.91493
  Sterimol/B4: 9.86285  Sterimol/L: 15.005 
 
 Surface and Volume Properties
  Accessible surface: 594.246  Positive charged surface: 404.18  Negative charged surface: 157.274  Volume: 344.25
  Hydrophobic surface: 500.111  Hydrophilic surface: 94.135
 
 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


MMs00377837
ASINEX-ZINC04847730