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CHEMBRIDGE-ZINC03683493

 MMsINC code: MMs00754310
Type: Tautomer
Formula: C14H30N2
SMILES:   N(CC(CN(C)C)(C)C)C1CCC(CC1)C
InChI:   InChI=1/C14H30N2/c1-12-6-8-13(9-7-12)15-10-14(2,3)11-16(4)5/h12-13,15H,6-11H2,1-5H3/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.408 g/mol  logS: -1.84704  SlogP: 2.7425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133031  Sterimol/B1: 2.34129  Sterimol/B2: 3.99058  Sterimol/B3: 4.84236
  Sterimol/B4: 4.88843  Sterimol/L: 13.5234 
 
 Surface and Volume Properties
  Accessible surface: 493.318  Positive charged surface: 416.591  Negative charged surface: 76.7278  Volume: 269.625
  Hydrophobic surface: 441.093  Hydrophilic surface: 52.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00754309
CHEMBRIDGE-ZINC03683493