MMsINC Database Search


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MMsINC code: MMs00084701

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)Nc1ccccc1)cccc2

InChI:

InChI=1/C18H16N2O3/c1-2-20-14-11-7-6-10-13(14)16(21)15(18(20)23)17(22)19-12-8-4-3-5-9-12/h3-11,21H,2H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.33 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.11651	SlogP: 2.9609	Reactive groups: 0

Topological Properties
Globularity: 0.0198979	Sterimol/B1: 2.08105	Sterimol/B2: 2.30138	Sterimol/B3: 3.39239
Sterimol/B4: 8.048	Sterimol/L: 16.1289

Surface and Volume Properties
Accessible surface: 536.66	Positive charged surface: 312.464	Negative charged surface: 224.197	Volume: 288.5
Hydrophobic surface: 424.209	Hydrophilic surface: 112.451

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: no related molecules available.