MMsINC Database Search


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MMsINC code: MMs01990565

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

OC(=O)c1ccc(cc1)C(=O)N1CCN(CC1)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.224 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.73893	SlogP: 2.65562	Reactive groups: 0

Topological Properties
Globularity: 0.0600841	Sterimol/B1: 2.10987	Sterimol/B2: 3.58556	Sterimol/B3: 3.65181
Sterimol/B4: 7.79435	Sterimol/L: 16.7556

Surface and Volume Properties
Accessible surface: 570.234	Positive charged surface: 356.442	Negative charged surface: 213.792	Volume: 314
Hydrophobic surface: 432.114	Hydrophilic surface: 138.12

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

MMs01990566
IFLAB-ZINC02457460