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PUBCHEM-ZINC03725565

 MMsINC code: MMs03057882
Type: Neutral
Formula: C17H28N2O
SMILES:   O(CC)c1ccc(cc1)C(N1CCNCC1)CCCC
InChI:   InChI=1/C17H28N2O/c1-3-5-6-17(19-13-11-18-12-14-19)15-7-9-16(10-8-15)20-4-2/h7-10,17-18H,3-6,11-14H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.424 g/mol  logS: -3.10912  SlogP: 3.3173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104752  Sterimol/B1: 2.30474  Sterimol/B2: 3.05141  Sterimol/B3: 4.05955
  Sterimol/B4: 10.9774  Sterimol/L: 14.8556 
 
 Surface and Volume Properties
  Accessible surface: 572.661  Positive charged surface: 459.288  Negative charged surface: 113.374  Volume: 305.75
  Hydrophobic surface: 486.455  Hydrophilic surface: 86.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03057883
PUBCHEM-ZINC03725565