MMsINC Database Search


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MMsINC code: MMs01661923

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O=C1N(c2ccccc2C)C(=O)CC1Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H18N2O4/c1-12-5-3-4-6-16(12)21-17(22)11-15(18(21)23)20-14-9-7-13(8-10-14)19(24)25-2/h3-10,15,20H,11H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.584 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.03205	SlogP: 2.52562	Reactive groups: 0

Topological Properties
Globularity: 0.0998443	Sterimol/B1: 2.2138	Sterimol/B2: 4.04241	Sterimol/B3: 5.01321
Sterimol/B4: 6.15065	Sterimol/L: 17.5147

Surface and Volume Properties
Accessible surface: 588.948	Positive charged surface: 353.575	Negative charged surface: 235.373	Volume: 319.25
Hydrophobic surface: 478.062	Hydrophilic surface: 110.886

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