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PUBCHEM-ZINC04831819

 MMsINC code: MMs03177441
Type: Ionized
Formula: C18H25N2O2+
SMILES:   Oc1ccc(cc1CNCC[NH2+]Cc1cc(ccc1O)C)C
InChI:   InChI=1/C18H24N2O2/c1-13-3-5-17(21)15(9-13)11-19-7-8-20-12-16-10-14(2)4-6-18(16)22/h3-6,9-10,19-22H,7-8,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.41 g/mol  logS: -2.85977  SlogP: 2.10064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327913  Sterimol/B1: 2.51818  Sterimol/B2: 3.00742  Sterimol/B3: 4.27141
  Sterimol/B4: 4.81002  Sterimol/L: 20.6499 
 
 Surface and Volume Properties
  Accessible surface: 614.146  Positive charged surface: 426.605  Negative charged surface: 187.541  Volume: 317.25
  Hydrophobic surface: 509.921  Hydrophilic surface: 104.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03177440
PUBCHEM-ZINC04831819