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ENAMINE-ZINC03476792

 MMsINC code: MMs01463843
Type: Neutral
Formula: C19H25N2O3+
SMILES:   O(C)c1cc(NC(=O)C([NH2+]C(COC)C)c2ccccc2)ccc1
InChI:   InChI=1/C19H24N2O3/c1-14(13-23-2)20-18(15-8-5-4-6-9-15)19(22)21-16-10-7-11-17(12-16)24-3/h4-12,14,18,20H,13H2,1-3H3,(H,21,22)/p+1/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -3.61765  SlogP: 2.0688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880458  Sterimol/B1: 2.15311  Sterimol/B2: 5.48166  Sterimol/B3: 6.02492
  Sterimol/B4: 6.20626  Sterimol/L: 17.7617 
 
 Surface and Volume Properties
  Accessible surface: 635.46  Positive charged surface: 459.538  Negative charged surface: 175.922  Volume: 340.125
  Hydrophobic surface: 573.938  Hydrophilic surface: 61.522
 
 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


MMs01463844
ENAMINE-ZINC03476792