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PUBCHEM-ZINC06478924

 MMsINC code: MMs03756831
Type: Ionized
Formula: C19H26N3O2+
SMILES:   O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1cc(ccc1)C
InChI:   InChI=1/C19H25N3O2/c1-16-5-4-6-18(13-16)24-15-17(23)14-21-9-11-22(12-10-21)19-7-2-3-8-20-19/h2-8,13,17,23H,9-12,14-15H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.436 g/mol  logS: -2.50385  SlogP: 0.53482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323619  Sterimol/B1: 2.48979  Sterimol/B2: 3.08252  Sterimol/B3: 4.04632
  Sterimol/B4: 5.71863  Sterimol/L: 20.9895 
 
 Surface and Volume Properties
  Accessible surface: 635.457  Positive charged surface: 475.089  Negative charged surface: 160.369  Volume: 340.625
  Hydrophobic surface: 558.318  Hydrophilic surface: 77.139
 
 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:


MMs03756830
PUBCHEM-ZINC06478924