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ENAMINE-ZINC00246456

 MMsINC code: MMs01227581
Type: Ionized
Formula: C17H30NO2+
SMILES:   O(CC(O)C[NH+](CC)CC)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C17H29NO2/c1-6-18(7-2)12-15(19)13-20-16-10-8-14(9-11-16)17(3,4)5/h8-11,15,19H,6-7,12-13H2,1-5H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.432 g/mol  logS: -3.78022  SlogP: 1.6485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467092  Sterimol/B1: 2.35976  Sterimol/B2: 3.45909  Sterimol/B3: 3.61777
  Sterimol/B4: 6.25205  Sterimol/L: 17.4015 
 
 Surface and Volume Properties
  Accessible surface: 590.294  Positive charged surface: 444.444  Negative charged surface: 145.85  Volume: 319.25
  Hydrophobic surface: 459.95  Hydrophilic surface: 130.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01227580
ENAMINE-ZINC00246456