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CHEMBRIDGE-ZINC04987437

 MMsINC code: MMs00820360
Type: Ionized
Formula: C19H38N3O2+3
SMILES:   O(C)c1ccc(OC)cc1C[NH+](CCC[NH+](C)C)CCC[NH+](C)C
InChI:   InChI=1/C19H35N3O2/c1-20(2)11-7-13-22(14-8-12-21(3)4)16-17-15-18(23-5)9-10-19(17)24-6/h9-10,15H,7-8,11-14,16H2,1-6H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.532 g/mol  logS: -1.48324  SlogP: -1.5757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978643  Sterimol/B1: 2.85427  Sterimol/B2: 3.24438  Sterimol/B3: 4.63152
  Sterimol/B4: 10.6404  Sterimol/L: 17.779 
 
 Surface and Volume Properties
  Accessible surface: 700.582  Positive charged surface: 652.325  Negative charged surface: 48.2568  Volume: 387.5
  Hydrophobic surface: 565.844  Hydrophilic surface: 134.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs00820359
CHEMBRIDGE-ZINC04987437