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ENAMINE-ZINC07141492

 MMsINC code: MMs01723162
Type: Neutral
Formula: C15H29N3O
SMILES:   O=C(NC1CCCC1)C(NCC1N(CCC1)CC)C
InChI:   InChI=1/C15H29N3O/c1-3-18-10-6-9-14(18)11-16-12(2)15(19)17-13-7-4-5-8-13/h12-14,16H,3-11H2,1-2H3,(H,17,19)/t12-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=61.9294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.417 g/mol  logS: -1.59066  SlogP: 1.5076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742537  Sterimol/B1: 2.00983  Sterimol/B2: 2.82633  Sterimol/B3: 4.26885
  Sterimol/B4: 7.65532  Sterimol/L: 16.1422 
 
 Surface and Volume Properties
  Accessible surface: 557.787  Positive charged surface: 444.08  Negative charged surface: 113.707  Volume: 295.125
  Hydrophobic surface: 483.595  Hydrophilic surface: 74.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01723163
ENAMINE-ZINC07141492