MMsINC Database Search


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MMsINC code: MMs00838672

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CC(=O)Nc1ccccc1C

InChI:

InChI=1/C18H16N2O3/c1-11-6-2-4-8-14(11)19-16(21)10-13-12-7-3-5-9-15(12)20-17(13)18(22)23/h2-9,20H,10H2,1H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1336 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.98903	SlogP: 3.35569	Reactive groups: 0

Topological Properties
Globularity: 0.135489	Sterimol/B1: 2.2792	Sterimol/B2: 3.98267	Sterimol/B3: 5.96436
Sterimol/B4: 7.51325	Sterimol/L: 14.7072

Surface and Volume Properties
Accessible surface: 548.586	Positive charged surface: 317.031	Negative charged surface: 227.833	Volume: 292.875
Hydrophobic surface: 412.999	Hydrophilic surface: 135.587

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00838673
CHEMDIV-ZINC00201633