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CHEMBRIDGE-ZINC05027780

 MMsINC code: MMs00828790
Type: Ionized
Formula: C24H33N2O3+
SMILES:   O(CC(=O)Nc1ccccc1OC)c1ccccc1C[NH2+]C1CCCCCCC1
InChI:   InChI=1/C24H32N2O3/c1-28-23-16-10-8-14-21(23)26-24(27)18-29-22-15-9-7-11-19(22)17-25-20-12-5-3-2-4-6-13-20/h7-11,14-16,20,25H,2-6,12-13,17-18H2,1H3,(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.539 g/mol  logS: -5.69976  SlogP: 4.1554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113875  Sterimol/B1: 3.96249  Sterimol/B2: 4.41319  Sterimol/B3: 5.32231
  Sterimol/B4: 9.08816  Sterimol/L: 16.7243 
 
 Surface and Volume Properties
  Accessible surface: 698.16  Positive charged surface: 519.646  Negative charged surface: 178.513  Volume: 413.625
  Hydrophobic surface: 665.494  Hydrophilic surface: 32.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00828789
CHEMBRIDGE-ZINC05027780