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CHEMBRIDGE-ZINC02734992

 MMsINC code: MMs00714271
Type: Ionized
Formula: C18H24NO3+
SMILES:   O(C)c1ccc(OC)cc1C[NH2+]CCc1ccc(OC)cc1
InChI:   InChI=1/C18H23NO3/c1-20-16-6-4-14(5-7-16)10-11-19-13-15-12-17(21-2)8-9-18(15)22-3/h4-9,12,19H,10-11,13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -3.0815  SlogP: 2.28487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252687  Sterimol/B1: 3.04525  Sterimol/B2: 3.4116  Sterimol/B3: 3.53751
  Sterimol/B4: 6.47002  Sterimol/L: 19.9213 
 
 Surface and Volume Properties
  Accessible surface: 611.592  Positive charged surface: 481.786  Negative charged surface: 129.806  Volume: 316.625
  Hydrophobic surface: 567.965  Hydrophilic surface: 43.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00714270
CHEMBRIDGE-ZINC02734992