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ENAMINE-ZINC03899804

 MMsINC code: MMs01530204
Type: Neutral
Formula: C20H20N3O3+
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C(\C#N)/c1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C20H19N3O3/c1-23-16-8-6-5-7-15(16)22-20(23)14(12-21)9-13-10-17(24-2)19(26-4)18(11-13)25-3/h5-11H,1-4H3/p+1/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.398 g/mol  logS: -4.2914  SlogP: 3.44158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404008  Sterimol/B1: 3.5864  Sterimol/B2: 3.71848  Sterimol/B3: 4.04174
  Sterimol/B4: 8.03718  Sterimol/L: 18.1953 
 
 Surface and Volume Properties
  Accessible surface: 639.087  Positive charged surface: 484.845  Negative charged surface: 154.241  Volume: 346.25
  Hydrophobic surface: 509.06  Hydrophilic surface: 130.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01530205
ENAMINE-ZINC03899804