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ASINEX-ZINC00300042

 MMsINC code: MMs00113433
Type: Neutral
Formula: C14H26N2
SMILES:   N1(CCN(CC1)C(C)C)CC1CCC=CC1
InChI:   InChI=1/C14H26N2/c1-13(2)16-10-8-15(9-11-16)12-14-6-4-3-5-7-14/h3-4,13-14H,5-12H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=55.4597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.376 g/mol  logS: -1.19963  SlogP: 2.3687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912498  Sterimol/B1: 2.26734  Sterimol/B2: 2.92305  Sterimol/B3: 4.48346
  Sterimol/B4: 5.76251  Sterimol/L: 14.7349 
 
 Surface and Volume Properties
  Accessible surface: 481.934  Positive charged surface: 388.224  Negative charged surface: 93.71  Volume: 253.5
  Hydrophobic surface: 408.747  Hydrophilic surface: 73.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00113434
ASINEX-ZINC00300042