MMsINC Database Search


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MMsINC code: MMs03004529

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(CC(=O)N\N=C\c1ccccc1OC)c1ccccc1CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.078 kcal/mol

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

Topological Properties
Globularity: 0.0162273	Sterimol/B1: 2.38881	Sterimol/B2: 2.77963	Sterimol/B3: 3.89429
Sterimol/B4: 7.7242	Sterimol/L: 18.5256

Surface and Volume Properties
Accessible surface: 627.226	Positive charged surface: 414.515	Negative charged surface: 212.711	Volume: 326.5
Hydrophobic surface: 503.379	Hydrophilic surface: 123.847

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.