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PUBCHEM-ZINC05138137

 MMsINC code: MMs03210126
Type: Ionized
Formula: C20H25N2O2+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ccccc1C#Cc1ccncc1
InChI:   InChI=1/C20H24N2O2/c1-20(2,3)22-14-18(23)15-24-19-7-5-4-6-17(19)9-8-16-10-12-21-13-11-16/h4-7,10-13,18,22-23H,14-15H2,1-3H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.432 g/mol  logS: -3.36846  SlogP: 1.58301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505591  Sterimol/B1: 2.41299  Sterimol/B2: 4.77072  Sterimol/B3: 6.57871
  Sterimol/B4: 7.23154  Sterimol/L: 16.0281 
 
 Surface and Volume Properties
  Accessible surface: 644.435  Positive charged surface: 450.746  Negative charged surface: 193.688  Volume: 348.25
  Hydrophobic surface: 537.228  Hydrophilic surface: 107.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03210125
PUBCHEM-ZINC05138137