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ASINEX-ZINC04969423

 MMsINC code: MMs00418452
Type: Neutral
Formula: C12H25N3O
SMILES:   O=C(N1CCCC1)C(NCCCN(C)C)C
InChI:   InChI=1/C12H25N3O/c1-11(13-7-6-8-14(2)3)12(16)15-9-4-5-10-15/h11,13H,4-10H2,1-3H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=41.9229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.352 g/mol  logS: -0.40331  SlogP: 0.5386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057668  Sterimol/B1: 2.16239  Sterimol/B2: 2.6539  Sterimol/B3: 4.51135
  Sterimol/B4: 5.81741  Sterimol/L: 16.6265 
 
 Surface and Volume Properties
  Accessible surface: 509.584  Positive charged surface: 435.713  Negative charged surface: 73.8709  Volume: 254.5
  Hydrophobic surface: 440.23  Hydrophilic surface: 69.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00418453
ASINEX-ZINC04969423