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IBS-ZINC05241164

 MMsINC code: MMs01933188
Type: Neutral
Formula: C17H24N2O2
SMILES:   O(C)c1ccc2c(cccc2)c1CNCCNCC(O)C
InChI:   InChI=1/C17H24N2O2/c1-13(20)11-18-9-10-19-12-16-15-6-4-3-5-14(15)7-8-17(16)21-2/h3-8,13,18-20H,9-12H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -2.94525  SlogP: 2.1748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044506  Sterimol/B1: 2.14613  Sterimol/B2: 4.20238  Sterimol/B3: 5.30765
  Sterimol/B4: 6.60174  Sterimol/L: 17.2206 
 
 Surface and Volume Properties
  Accessible surface: 587.838  Positive charged surface: 430.042  Negative charged surface: 148.01  Volume: 303.75
  Hydrophobic surface: 482.157  Hydrophilic surface: 105.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01933189
IBS-ZINC05241164