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ASINEX-ZINC04969462

 MMsINC code: MMs00418504
Type: Neutral
Formula: C14H29N3O
SMILES:   O=C(N1CCCC1)C(NCCCN(CC)CC)C
InChI:   InChI=1/C14H29N3O/c1-4-16(5-2)10-8-9-15-13(3)14(18)17-11-6-7-12-17/h13,15H,4-12H2,1-3H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=44.4226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.406 g/mol  logS: -1.05773  SlogP: 1.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579697  Sterimol/B1: 2.642  Sterimol/B2: 2.97539  Sterimol/B3: 4.31556
  Sterimol/B4: 6.17815  Sterimol/L: 17.0736 
 
 Surface and Volume Properties
  Accessible surface: 564.392  Positive charged surface: 444.29  Negative charged surface: 120.102  Volume: 288
  Hydrophobic surface: 451.746  Hydrophilic surface: 112.646
 
 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


MMs00418505
ASINEX-ZINC04969462