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PUBCHEM-ZINC03638952

 MMsINC code: MMs03030591
Type: Neutral
Formula: C14H31N3
SMILES:   N(CCNCC1N(C)C(CCC1)C)(CC)CC
InChI:   InChI=1/C14H31N3/c1-5-17(6-2)11-10-15-12-14-9-7-8-13(3)16(14)4/h13-15H,5-12H2,1-4H3/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=49.5824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.423 g/mol  logS: -0.88904  SlogP: 1.7906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529435  Sterimol/B1: 2.19152  Sterimol/B2: 2.94814  Sterimol/B3: 3.52133
  Sterimol/B4: 6.5891  Sterimol/L: 15.0833 
 
 Surface and Volume Properties
  Accessible surface: 538.464  Positive charged surface: 452.938  Negative charged surface: 85.5261  Volume: 283.75
  Hydrophobic surface: 460.254  Hydrophilic surface: 78.21
 
 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


MMs03030592
PUBCHEM-ZINC03638952