MMsINC Database Search


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MMsINC code: MMs02031427

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)NCc1cc2cc(n(c2cc1)C)C

InChI:

InChI=1/C19H18N2O3/c1-12-9-14-10-13(7-8-17(14)21(12)2)11-20-18(22)15-5-3-4-6-16(15)19(23)24/h3-10H,11H2,1-2H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5561 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.76561	SlogP: 3.74052	Reactive groups: 0

Topological Properties
Globularity: 0.0679744	Sterimol/B1: 3.66817	Sterimol/B2: 3.92225	Sterimol/B3: 3.9275
Sterimol/B4: 5.83088	Sterimol/L: 16.741

Surface and Volume Properties
Accessible surface: 589.542	Positive charged surface: 364.002	Negative charged surface: 220.746	Volume: 312.375
Hydrophobic surface: 462.64	Hydrophilic surface: 126.902

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02031428
IFLAB-ZINC04251615