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PUBCHEM-ZINC02042456

 MMsINC code: MMs02863557
Type: Neutral
Formula: C16H28N2
SMILES:   N(CCCC(NCc1ccccc1)C)(CC)CC
InChI:   InChI=1/C16H28N2/c1-4-18(5-2)13-9-10-15(3)17-14-16-11-7-6-8-12-16/h6-8,11-12,15,17H,4-5,9-10,13-14H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.414 g/mol  logS: -2.40844  SlogP: 3.5531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134833  Sterimol/B1: 2.13988  Sterimol/B2: 4.39227  Sterimol/B3: 6.61779
  Sterimol/B4: 6.80084  Sterimol/L: 14.2866 
 
 Surface and Volume Properties
  Accessible surface: 560.715  Positive charged surface: 407.003  Negative charged surface: 153.711  Volume: 292.875
  Hydrophobic surface: 480.463  Hydrophilic surface: 80.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02863558
PUBCHEM-ZINC02042456