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ENAMINE-ZINC03368487

 MMsINC code: MMs01400175
Type: Neutral
Formula: C21H28NO3+
SMILES:   O(CC(O)C[NH2+]Cc1cc(OC)ccc1)C1CCCc2c1cccc2
InChI:   InChI=1/C21H27NO3/c1-24-19-9-4-6-16(12-19)13-22-14-18(23)15-25-21-11-5-8-17-7-2-3-10-20(17)21/h2-4,6-7,9-10,12,18,21-23H,5,8,11,13-15H2,1H3/p+1/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.459 g/mol  logS: -3.76023  SlogP: 2.57557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284303  Sterimol/B1: 2.90639  Sterimol/B2: 3.17223  Sterimol/B3: 3.63838
  Sterimol/B4: 7.09398  Sterimol/L: 19.1944 
 
 Surface and Volume Properties
  Accessible surface: 664.413  Positive charged surface: 485.192  Negative charged surface: 179.221  Volume: 358.125
  Hydrophobic surface: 600.123  Hydrophilic surface: 64.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01400176
ENAMINE-ZINC03368487