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PUBCHEM-ZINC03736691

 MMsINC code: MMs03064120
Type: Ionized
Formula: C22H27N2O+
SMILES:   O(C)c1ccc(cc1C1[NH2+]CCc2c1[nH]c1c2c(cc(c1)C)C)CC
InChI:   InChI=1/C22H26N2O/c1-5-15-6-7-19(25-4)17(12-15)21-22-16(8-9-23-21)20-14(3)10-13(2)11-18(20)24-22/h6-7,10-12,21,23-24H,5,8-9H2,1-4H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.471 g/mol  logS: -5.48294  SlogP: 3.66008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197379  Sterimol/B1: 2.00666  Sterimol/B2: 2.46887  Sterimol/B3: 6.87045
  Sterimol/B4: 8.46561  Sterimol/L: 14.6921 
 
 Surface and Volume Properties
  Accessible surface: 630.384  Positive charged surface: 471.074  Negative charged surface: 154.194  Volume: 354.125
  Hydrophobic surface: 556.182  Hydrophilic surface: 74.202
 
 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:


MMs03064119
PUBCHEM-ZINC03736691