MMsINC Database Search


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MMsINC code: MMs02190682

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O\1c2c(C=C(C(=O)N)/C/1=N\c1cc(ccc1)C)cc(OC)cc2

InChI:

InChI=1/C18H16N2O3/c1-11-4-3-5-13(8-11)20-18-15(17(19)21)10-12-9-14(22-2)6-7-16(12)23-18/h3-10H,1-2H3,(H2,19,21)/b20-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.243 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -5.50208	SlogP: 2.99492	Reactive groups: 0

Topological Properties
Globularity: 0.0539127	Sterimol/B1: 3.15882	Sterimol/B2: 3.45177	Sterimol/B3: 4.20754
Sterimol/B4: 5.16295	Sterimol/L: 17.4117

Surface and Volume Properties
Accessible surface: 528.852	Positive charged surface: 350.66	Negative charged surface: 178.192	Volume: 291
Hydrophobic surface: 416.431	Hydrophilic surface: 112.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.