MMsINC Database Search


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MMsINC code: MMs00537467

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(CC(=O)N\N=C\c1ccc(OC)cc1)c1ccccc1CC=C

InChI:

InChI=1/C19H20N2O3/c1-3-6-16-7-4-5-8-18(16)24-14-19(22)21-20-13-15-9-11-17(23-2)12-10-15/h3-5,7-13H,1,6,14H2,2H3,(H,21,22)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.922 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.82351	SlogP: 2.95277	Reactive groups: 0

Topological Properties
Globularity: 0.0126138	Sterimol/B1: 2.4768	Sterimol/B2: 3.60413	Sterimol/B3: 3.67911
Sterimol/B4: 6.81457	Sterimol/L: 20.0123

Surface and Volume Properties
Accessible surface: 637.526	Positive charged surface: 414.608	Negative charged surface: 222.918	Volume: 327.875
Hydrophobic surface: 498.738	Hydrophilic surface: 138.788

Pharmacophoric Properties
Hydrogen bond donors: 1	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.