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ENAMINE-ZINC02631295

 MMsINC code: MMs01262434
Type: Neutral
Formula: C19H25N2O3+
SMILES:   O(C(=O)c1c(C)c([nH]c1C)C(=O)C([NH+](C)C)Cc1ccccc1)C
InChI:   InChI=1/C19H24N2O3/c1-12-16(19(23)24-5)13(2)20-17(12)18(22)15(21(3)4)11-14-9-7-6-8-10-14/h6-10,15,20H,11H2,1-5H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -2.84439  SlogP: 1.35661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698145  Sterimol/B1: 2.82567  Sterimol/B2: 3.00982  Sterimol/B3: 4.93611
  Sterimol/B4: 7.2204  Sterimol/L: 17.331 
 
 Surface and Volume Properties
  Accessible surface: 607.544  Positive charged surface: 432.064  Negative charged surface: 175.479  Volume: 342
  Hydrophobic surface: 495.36  Hydrophilic surface: 112.184
 
 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


MMs01262435
ENAMINE-ZINC02631295