MMsINC Database Search


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MMsINC code: MMs01978396

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)N1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C19H20N2O3/c1-14-6-2-5-9-17(14)20-10-12-21(13-11-20)18(22)15-7-3-4-8-16(15)19(23)24/h2-9H,10-13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.716 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.42548	SlogP: 2.65562	Reactive groups: 0

Topological Properties
Globularity: 0.121668	Sterimol/B1: 2.28713	Sterimol/B2: 3.70628	Sterimol/B3: 4.54485
Sterimol/B4: 7.33484	Sterimol/L: 15.1641

Surface and Volume Properties
Accessible surface: 556.774	Positive charged surface: 355.766	Negative charged surface: 201.008	Volume: 313.125
Hydrophobic surface: 445.909	Hydrophilic surface: 110.865

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

MMs01978397
IFLAB-ZINC00386701