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PUBCHEM-ZINC05799143

 MMsINC code: MMs03390870
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0555 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: 0.047756  Sterimol/B1: 3.21333  Sterimol/B2: 4.28527  Sterimol/B3: 4.57129
  Sterimol/B4: 5.81367  Sterimol/L: 20.4576 
 
 Surface and Volume Properties
  Accessible surface: 659.858  Positive charged surface: 501.659  Negative charged surface: 158.199  Volume: 360.625
  Hydrophobic surface: 440.682  Hydrophilic surface: 219.176
 
 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:


MMs03390869
PUBCHEM-ZINC05799143