MMsINC Database Search


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MMsINC code: MMs00095898

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)Nc1cc(ccc1)C)cccc2

InChI:

InChI=1/C19H18N2O3/c1-3-21-15-10-5-4-9-14(15)17(22)16(19(21)24)18(23)20-13-8-6-7-12(2)11-13/h4-11,22H,3H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8936 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.59043	SlogP: 3.26932	Reactive groups: 0

Topological Properties
Globularity: 0.0225813	Sterimol/B1: 2.23654	Sterimol/B2: 2.34687	Sterimol/B3: 3.3572
Sterimol/B4: 8.079	Sterimol/L: 16.469

Surface and Volume Properties
Accessible surface: 567.054	Positive charged surface: 338.159	Negative charged surface: 228.895	Volume: 307.875
Hydrophobic surface: 453.49	Hydrophilic surface: 113.564

Pharmacophoric Properties
Hydrogen bond donors: 2	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.