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IBS-ZINC02199444

 MMsINC code: MMs01799969
Type: Ionized
Formula: C20H34N2O+2
SMILES:   OCC([NH2+]Cc1ccccc1)C#CC[NH+](CC(C)C)CC(C)C
InChI:   InChI=1/C20H32N2O/c1-17(2)14-22(15-18(3)4)12-8-11-20(16-23)21-13-19-9-6-5-7-10-19/h5-7,9-10,17-18,20-21,23H,12-16H2,1-4H3/p+2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.505 g/mol  logS: -3.16169  SlogP: 0.577608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110303  Sterimol/B1: 4.00129  Sterimol/B2: 4.00174  Sterimol/B3: 4.82974
  Sterimol/B4: 5.65834  Sterimol/L: 17.3907 
 
 Surface and Volume Properties
  Accessible surface: 656.267  Positive charged surface: 477.202  Negative charged surface: 179.065  Volume: 371
  Hydrophobic surface: 513.157  Hydrophilic surface: 143.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs01799968
IBS-ZINC02199444