MMsINC Database Search


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MMsINC code: MMs00122198

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)Nc1ccc(cc1)C)cccc2

InChI:

InChI=1/C19H18N2O3/c1-3-21-15-7-5-4-6-14(15)17(22)16(19(21)24)18(23)20-13-10-8-12(2)9-11-13/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)=87.9231 kcal/mol

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

Topological Properties
Globularity: 0.017428	Sterimol/B1: 2.09044	Sterimol/B2: 2.3147	Sterimol/B3: 3.40534
Sterimol/B4: 8.0374	Sterimol/L: 17.0858

Surface and Volume Properties
Accessible surface: 560.791	Positive charged surface: 333.195	Negative charged surface: 227.595	Volume: 304.625
Hydrophobic surface: 451.404	Hydrophilic surface: 109.387

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.