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ENAMINE-ZINC03456961

 MMsINC code: MMs01454633
Type: Neutral
Formula: C18H25N2O3+
SMILES:   o1cccc1C([NH+](C)C)CNC(=O)CCOc1cc(ccc1)C
InChI:   InChI=1/C18H24N2O3/c1-14-6-4-7-15(12-14)22-11-9-18(21)19-13-16(20(2)3)17-8-5-10-23-17/h4-8,10,12,16H,9,11,13H2,1-3H3,(H,19,21)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.409 g/mol  logS: -3.35664  SlogP: 1.45442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395287  Sterimol/B1: 3.18367  Sterimol/B2: 3.50773  Sterimol/B3: 4.07223
  Sterimol/B4: 5.33619  Sterimol/L: 19.8172 
 
 Surface and Volume Properties
  Accessible surface: 622.151  Positive charged surface: 445.974  Negative charged surface: 176.177  Volume: 328.375
  Hydrophobic surface: 544.156  Hydrophilic surface: 77.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01454634
ENAMINE-ZINC03456961