MMsINC Database Search


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MMsINC code: MMs00855609

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OC1(c2c(N(CC)C1=O)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16N2O2/c1-2-20-16-10-6-4-8-13(16)18(22,17(20)21)14-11-19-15-9-5-3-7-12(14)15/h3-11,19,22H,2H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2799 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.78585	SlogP: 3.0818	Reactive groups: 0

Topological Properties
Globularity: 0.353287	Sterimol/B1: 2.54098	Sterimol/B2: 3.96743	Sterimol/B3: 5.13235
Sterimol/B4: 7.27994	Sterimol/L: 12.8408

Surface and Volume Properties
Accessible surface: 503.195	Positive charged surface: 287.44	Negative charged surface: 213.717	Volume: 283.375
Hydrophobic surface: 375.881	Hydrophilic surface: 127.314

Pharmacophoric Properties
Hydrogen bond donors: 2	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.