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SPECS-ZINC04127901

 MMsINC code: MMs03937553
Type: Neutral
Formula: C15H27N3
SMILES:   N12C(C3CCCNC3N3C1CCCC3)CCCC2
InChI:   InChI=1/C15H27N3/c1-3-10-17-13(7-1)12-6-5-9-16-15(12)18-11-4-2-8-14(17)18/h12-16H,1-11H2/t12-,13+,14+,15+/m0/s1

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Potential Energy
Epot(MMFF94)=-3.72432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.402 g/mol  logS: -1.20057  SlogP: 1.9922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180019  Sterimol/B1: 3.34514  Sterimol/B2: 3.67747  Sterimol/B3: 5.12631
  Sterimol/B4: 5.52686  Sterimol/L: 11.7753 
 
 Surface and Volume Properties
  Accessible surface: 451.363  Positive charged surface: 386.809  Negative charged surface: 64.5535  Volume: 263.75
  Hydrophobic surface: 429.159  Hydrophilic surface: 22.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.