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ASINEX-ZINC04968611

 MMsINC code: MMs00417634
Type: Neutral
Formula: C14H27N3O
SMILES:   O=C(NC1CCCCC1C)CN1CCN(CC1)C
InChI:   InChI=1/C14H27N3O/c1-12-5-3-4-6-13(12)15-14(18)11-17-9-7-16(2)8-10-17/h12-13H,3-11H2,1-2H3,(H,15,18)/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=69.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.39 g/mol  logS: -1.38064  SlogP: 0.9287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842779  Sterimol/B1: 2.19009  Sterimol/B2: 3.11887  Sterimol/B3: 4.66448
  Sterimol/B4: 6.59436  Sterimol/L: 16.1427 
 
 Surface and Volume Properties
  Accessible surface: 518.338  Positive charged surface: 451.107  Negative charged surface: 67.2307  Volume: 274.75
  Hydrophobic surface: 465.838  Hydrophilic surface: 52.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00417635
ASINEX-ZINC04968611