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PUBCHEM-ZINC02016722

 MMsINC code: MMs02852637
Type: Neutral
Formula: C16H26N2O2
SMILES:   O(CCCc1ccccc1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C16H26N2O2/c1-3-18(4-2)13-12-17-16(19)20-14-8-11-15-9-6-5-7-10-15/h5-7,9-10H,3-4,8,11-14H2,1-2H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -2.42338  SlogP: 2.68717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310695  Sterimol/B1: 2.49655  Sterimol/B2: 3.12376  Sterimol/B3: 3.91082
  Sterimol/B4: 6.24716  Sterimol/L: 19.6718 
 
 Surface and Volume Properties
  Accessible surface: 612.155  Positive charged surface: 438.072  Negative charged surface: 174.082  Volume: 300.5
  Hydrophobic surface: 498.042  Hydrophilic surface: 114.113
 
 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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Ions/Tautomers related molecules


MMs02852638
PUBCHEM-ZINC02016722