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ENAMINE-ZINC02645109

 MMsINC code: MMs01271569
Type: Neutral
Formula: C15H29N3O
SMILES:   O=C(NC1CCCCC1)CNCC1N(CCC1)CC
InChI:   InChI=1/C15H29N3O/c1-2-18-10-6-9-14(18)11-16-12-15(19)17-13-7-4-3-5-8-13/h13-14,16H,2-12H2,1H3,(H,17,19)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=53.6316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.417 g/mol  logS: -1.77867  SlogP: 1.5092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386552  Sterimol/B1: 2.15545  Sterimol/B2: 3.22105  Sterimol/B3: 3.22564
  Sterimol/B4: 6.88325  Sterimol/L: 16.9862 
 
 Surface and Volume Properties
  Accessible surface: 557.49  Positive charged surface: 462.615  Negative charged surface: 94.875  Volume: 293.25
  Hydrophobic surface: 487.183  Hydrophilic surface: 70.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01271570
ENAMINE-ZINC02645109