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CHEMDIV-ZINC00167680

 MMsINC code: MMs00835151
Type: Ionized
Formula: C16H27N2O3+
SMILES:   O(CC(O)CN1CC[NH+](CC1)CC)c1cc(OC)ccc1
InChI:   InChI=1/C16H26N2O3/c1-3-17-7-9-18(10-8-17)12-14(19)13-21-16-6-4-5-15(11-16)20-2/h4-6,11,14,19H,3,7-10,12-13H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -1.53054  SlogP: -0.3447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213774  Sterimol/B1: 2.86194  Sterimol/B2: 3.69841  Sterimol/B3: 3.8178
  Sterimol/B4: 4.27453  Sterimol/L: 20.4665 
 
 Surface and Volume Properties
  Accessible surface: 599.079  Positive charged surface: 475.943  Negative charged surface: 123.137  Volume: 309.625
  Hydrophobic surface: 501.531  Hydrophilic surface: 97.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00835150
CHEMDIV-ZINC00167680