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NCID-ZINC01628937

 MMsINC code: MMs02274617
Type: Tautomer
Formula: C14H26N2
SMILES:   N12C(N3C(CC1CCC)CCCC3)CCC2
InChI:   InChI=1/C14H26N2/c1-2-6-12-11-13-7-3-4-9-15(13)14-8-5-10-16(12)14/h12-14H,2-11H2,1H3/t12-,13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=19.2039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.376 g/mol  logS: -1.96839  SlogP: 2.8352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102881  Sterimol/B1: 2.73534  Sterimol/B2: 3.5892  Sterimol/B3: 3.68129
  Sterimol/B4: 6.70359  Sterimol/L: 13.1445 
 
 Surface and Volume Properties
  Accessible surface: 457.099  Positive charged surface: 382.13  Negative charged surface: 74.9693  Volume: 250.875
  Hydrophobic surface: 431.248  Hydrophilic surface: 25.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs02274616
NCID-ZINC01628937