MMsINC Database Search


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MMsINC code: MMs00278728

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C1N(C(=O)CC1c1c2c([nH]c1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H16N2O2/c1-12-6-8-13(9-7-12)21-18(22)10-15(19(21)23)16-11-20-17-5-3-2-4-14(16)17/h2-9,11,15,20H,10H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2868 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.3668	SlogP: 3.52342	Reactive groups: 0

Topological Properties
Globularity: 0.0620713	Sterimol/B1: 2.76606	Sterimol/B2: 2.9984	Sterimol/B3: 4.69499
Sterimol/B4: 5.31986	Sterimol/L: 17.3126

Surface and Volume Properties
Accessible surface: 545.901	Positive charged surface: 291.664	Negative charged surface: 248.854	Volume: 293.125
Hydrophobic surface: 435.001	Hydrophilic surface: 110.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.