MMsINC Database Search


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MMsINC code: MMs01033004

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O1c2c(NC(=O)C1CC(=O)Nc1ccc(cc1)C(=O)C)cc(cc2)C

InChI:

InChI=1/C19H18N2O4/c1-11-3-8-16-15(9-11)21-19(24)17(25-16)10-18(23)20-14-6-4-13(5-7-14)12(2)22/h3-9,17H,10H2,1-2H3,(H,20,23)(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4032 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.45073	SlogP: 2.92592	Reactive groups: 0

Topological Properties
Globularity: 0.0611364	Sterimol/B1: 2.49439	Sterimol/B2: 2.56462	Sterimol/B3: 4.49005
Sterimol/B4: 8.06784	Sterimol/L: 17.2536

Surface and Volume Properties
Accessible surface: 581.233	Positive charged surface: 332.655	Negative charged surface: 248.578	Volume: 317.75
Hydrophobic surface: 423.647	Hydrophilic surface: 157.586

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.