MMsINC Database Search


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MMsINC code: MMs00502477

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O(C)c1cc(OC)ccc1\N=C\1/c2c(N(C)C/1=O)cccc2

InChI:

InChI=1/C17H16N2O3/c1-19-14-7-5-4-6-12(14)16(17(19)20)18-13-9-8-11(21-2)10-15(13)22-3/h4-10H,1-3H3/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.922 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.95412	SlogP: 2.801	Reactive groups: 0

Topological Properties
Globularity: 0.0818933	Sterimol/B1: 2.23587	Sterimol/B2: 2.31757	Sterimol/B3: 4.64878
Sterimol/B4: 8.42005	Sterimol/L: 15.717

Surface and Volume Properties
Accessible surface: 541.311	Positive charged surface: 400.688	Negative charged surface: 140.623	Volume: 282.875
Hydrophobic surface: 487.435	Hydrophilic surface: 53.876

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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: no related molecules available.