MMsINC Database Search


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MMsINC code: MMs00761566

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=C/1c2c(N(C(=O)C)\C\1=C\NCc1ccccc1)cccc2

InChI:

InChI=1/C18H16N2O2/c1-13(21)20-16-10-6-5-9-15(16)18(22)17(20)12-19-11-14-7-3-2-4-8-14/h2-10,12,19H,11H2,1H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.224 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.81505	SlogP: 3.1334	Reactive groups: 1

Topological Properties
Globularity: 0.0449192	Sterimol/B1: 2.56827	Sterimol/B2: 3.61374	Sterimol/B3: 3.72039
Sterimol/B4: 7.66179	Sterimol/L: 16.162

Surface and Volume Properties
Accessible surface: 538.767	Positive charged surface: 306.613	Negative charged surface: 232.154	Volume: 286.25
Hydrophobic surface: 454.663	Hydrophilic surface: 84.104

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

MMs00761567
CHEMBRIDGE-ZINC04094957