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PUBCHEM-ZINC05849883

 MMsINC code: MMs03416122
Type: Ionized
Formula: C25H34N3O3+
SMILES:   O1CCN(CC1)CC(NC(=O)C(c1ccccc1)c1ccccc1)C[NH+]1CCOCC1
InChI:   InChI=1/C25H33N3O3/c29-25(24(21-7-3-1-4-8-21)22-9-5-2-6-10-22)26-23(19-27-11-15-30-16-12-27)20-28-13-17-31-18-14-28/h1-10,23-24H,11-20H2,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -3.58929  SlogP: 0.5506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219493  Sterimol/B1: 2.20392  Sterimol/B2: 3.03681  Sterimol/B3: 7.50974
  Sterimol/B4: 10.3917  Sterimol/L: 15.7359 
 
 Surface and Volume Properties
  Accessible surface: 721.317  Positive charged surface: 552.697  Negative charged surface: 168.62  Volume: 436.25
  Hydrophobic surface: 667.021  Hydrophilic surface: 54.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03416121
PUBCHEM-ZINC05849883