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ACDBLOCKS-ZINC04234854

 MMsINC code: MMs00002112
Type: Neutral
Formula: C13H26N2
SMILES:   N1CCCCC1CN1C(CCCC1C)C
InChI:   InChI=1/C13H26N2/c1-11-6-5-7-12(2)15(11)10-13-8-3-4-9-14-13/h11-14H,3-10H2,1-2H3/t11-,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=42.9677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.365 g/mol  logS: -1.41809  SlogP: 2.3914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178437  Sterimol/B1: 2.48938  Sterimol/B2: 3.28062  Sterimol/B3: 4.59011
  Sterimol/B4: 6.99104  Sterimol/L: 12.3504 
 
 Surface and Volume Properties
  Accessible surface: 441.081  Positive charged surface: 359.612  Negative charged surface: 81.4685  Volume: 240.375
  Hydrophobic surface: 398.504  Hydrophilic surface: 42.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00002113
ACDBLOCKS-ZINC04234854