MMsINC Database Search


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MMsINC code: MMs01223211

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1N(CCC(=O)Nc2ccc(cc2C)C)C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3777 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.44747	SlogP: 2.92824	Reactive groups: 0

Topological Properties
Globularity: 0.0353953	Sterimol/B1: 3.24972	Sterimol/B2: 3.4702	Sterimol/B3: 3.85924
Sterimol/B4: 5.43629	Sterimol/L: 19.1265

Surface and Volume Properties
Accessible surface: 591.979	Positive charged surface: 344.064	Negative charged surface: 247.916	Volume: 308.5
Hydrophobic surface: 482.445	Hydrophilic surface: 109.534

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.