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ENAMINE-ZINC04485180

 MMsINC code: MMs01541381
Type: Neutral
Formula: C18H18N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC=C2)CC(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C18H17N3O3/c1-13-5-7-14(8-6-13)10-19-17(22)12-24-18(23)15-11-21-9-3-2-4-16(21)20-15/h2-9,11H,10,12H2,1H3,(H,19,22)/p+1

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Potential Energy
Epot(MMFF94)=47.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.36 g/mol  logS: -3.54037  SlogP: 1.84772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226732  Sterimol/B1: 3.64015  Sterimol/B2: 3.64309  Sterimol/B3: 3.93947
  Sterimol/B4: 4.75017  Sterimol/L: 21.1902 
 
 Surface and Volume Properties
  Accessible surface: 612.52  Positive charged surface: 411.406  Negative charged surface: 201.114  Volume: 314.625
  Hydrophobic surface: 442.65  Hydrophilic surface: 169.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01541382
ENAMINE-ZINC04485180