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CHEMBRIDGE-ZINC03460948

 MMsINC code: MMs00753231
Type: Neutral
Formula: C17H28N2O
SMILES:   O(CCCCN1CCNCC1)c1c(C)c(ccc1C)C
InChI:   InChI=1/C17H28N2O/c1-14-6-7-15(2)17(16(14)3)20-13-5-4-10-19-11-8-18-9-12-19/h6-7,18H,4-5,8-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.424 g/mol  logS: -2.44733  SlogP: 2.67606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546165  Sterimol/B1: 2.52266  Sterimol/B2: 2.89208  Sterimol/B3: 4.13888
  Sterimol/B4: 6.90971  Sterimol/L: 16.9509 
 
 Surface and Volume Properties
  Accessible surface: 580.679  Positive charged surface: 449.482  Negative charged surface: 131.197  Volume: 306.875
  Hydrophobic surface: 543.056  Hydrophilic surface: 37.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00753232
CHEMBRIDGE-ZINC03460948