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PUBCHEM-ZINC05799142

 MMsINC code: MMs03390868
Type: Ionized
Formula: C21H28N3O+
SMILES:   O=C1CC(CC(NCCc2[nH+]c[nH]c2)=C1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H27N3O/c1-21(2,3)17-6-4-15(5-7-17)16-10-19(12-20(25)11-16)23-9-8-18-13-22-14-24-18/h4-7,12-14,16,23H,8-11H2,1-3H3,(H,22,24)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.475 g/mol  logS: -4.45851  SlogP: 3.28897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0473745  Sterimol/B1: 2.1895  Sterimol/B2: 3.35944  Sterimol/B3: 4.16523
  Sterimol/B4: 8.18753  Sterimol/L: 20.4696 
 
 Surface and Volume Properties
  Accessible surface: 657.448  Positive charged surface: 500.656  Negative charged surface: 156.793  Volume: 360.375
  Hydrophobic surface: 439.222  Hydrophilic surface: 218.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03390867
PUBCHEM-ZINC05799142