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PUBCHEM-ZINC05996365

 MMsINC code: MMs03480354
Type: Ionized
Formula: C19H28N2O2+2
SMILES:   O(CC[NH2+]C)c1ccc(cc1)Cc1ccc(OCC[NH2+]C)cc1
InChI:   InChI=1/C19H26N2O2/c1-20-11-13-22-18-7-3-16(4-8-18)15-17-5-9-19(10-6-17)23-14-12-21-2/h3-10,20-21H,11-15H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.445 g/mol  logS: -3.08712  SlogP: 0.42137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469067  Sterimol/B1: 2.54787  Sterimol/B2: 2.93793  Sterimol/B3: 4.24449
  Sterimol/B4: 6.45404  Sterimol/L: 21.4874 
 
 Surface and Volume Properties
  Accessible surface: 664.438  Positive charged surface: 543.903  Negative charged surface: 120.534  Volume: 342.875
  Hydrophobic surface: 542.173  Hydrophilic surface: 122.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03480353
PUBCHEM-ZINC05996365