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PUBCHEM-ZINC03737734

 MMsINC code: MMs03064826
Type: Ionized
Formula: C21H25N2O+
SMILES:   O(CC)c1cc(C)c(cc1C1[NH2+]CCc2c1[nH]c1c2cccc1)C
InChI:   InChI=1/C21H24N2O/c1-4-24-19-12-14(3)13(2)11-17(19)20-21-16(9-10-22-20)15-7-5-6-8-18(15)23-21/h5-8,11-12,20,22-23H,4,9-10H2,1-3H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.444 g/mol  logS: -4.82101  SlogP: 3.48781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153215  Sterimol/B1: 2.08442  Sterimol/B2: 2.90914  Sterimol/B3: 5.48703
  Sterimol/B4: 9.43154  Sterimol/L: 15.0987 
 
 Surface and Volume Properties
  Accessible surface: 602.159  Positive charged surface: 424.504  Negative charged surface: 172.514  Volume: 339.125
  Hydrophobic surface: 530.054  Hydrophilic surface: 72.105
 
 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:


MMs03064825
PUBCHEM-ZINC03737734