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PUBCHEM-ZINC03736663

 MMsINC code: MMs03064092
Type: Ionized
Formula: C22H27N2O+
SMILES:   O(C)c1cc(C)c(cc1C1[NH2+]CCc2c1[nH]c1c2cc(cc1C)C)C
InChI:   InChI=1/C22H26N2O/c1-12-8-15(4)20-17(9-12)16-6-7-23-21(22(16)24-20)18-10-13(2)14(3)11-19(18)25-5/h8-11,21,23-24H,6-7H2,1-5H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.471 g/mol  logS: -5.12819  SlogP: 3.71455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139336  Sterimol/B1: 3.76625  Sterimol/B2: 4.80286  Sterimol/B3: 5.00054
  Sterimol/B4: 6.09954  Sterimol/L: 16.1047 
 
 Surface and Volume Properties
  Accessible surface: 632.752  Positive charged surface: 466.395  Negative charged surface: 160.551  Volume: 358.5
  Hydrophobic surface: 588.24  Hydrophilic surface: 44.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03064091
PUBCHEM-ZINC03736663