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PUBCHEM-ZINC00278096

 MMsINC code: MMs02649337
Type: Neutral
Formula: C16H26N2
SMILES:   N(CC(C)c1ccccc1)(C)C1CCN(CC1)C
InChI:   InChI=1/C16H26N2/c1-14(15-7-5-4-6-8-15)13-18(3)16-9-11-17(2)12-10-16/h4-8,14,16H,9-13H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.398 g/mol  logS: -1.96984  SlogP: 2.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791194  Sterimol/B1: 1.99875  Sterimol/B2: 3.88028  Sterimol/B3: 5.07845
  Sterimol/B4: 5.21706  Sterimol/L: 15.6442 
 
 Surface and Volume Properties
  Accessible surface: 513.448  Positive charged surface: 403.583  Negative charged surface: 109.865  Volume: 281
  Hydrophobic surface: 493  Hydrophilic surface: 20.448
 
 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


MMs02649338
PUBCHEM-ZINC00278096