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ENAMINE-ZINC06005876

 MMsINC code: MMs01649703
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)=64.0112 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: 0.0761281  Sterimol/B1: 2.30155  Sterimol/B2: 2.59759  Sterimol/B3: 5.06492
  Sterimol/B4: 6.4077  Sterimol/L: 16.1068 
 
 Surface and Volume Properties
  Accessible surface: 559.844  Positive charged surface: 437.332  Negative charged surface: 122.512  Volume: 291.875
  Hydrophobic surface: 472.142  Hydrophilic surface: 87.702
 
 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


MMs01649704
ENAMINE-ZINC06005876