MMsINC Database Search


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MMsINC code: MMs00920290

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)NCCc1ccccc1

InChI:

InChI=1/C18H16N2O3/c21-16-9-5-4-8-14(16)17-12-15(20-23-17)18(22)19-11-10-13-6-2-1-3-7-13/h1-9,12,21H,10-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5049 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.19288	SlogP: 3.01967	Reactive groups: 0

Topological Properties
Globularity: 0.0238044	Sterimol/B1: 2.8345	Sterimol/B2: 3.62648	Sterimol/B3: 3.72073
Sterimol/B4: 4.42015	Sterimol/L: 20.2036

Surface and Volume Properties
Accessible surface: 583.9	Positive charged surface: 330.063	Negative charged surface: 253.837	Volume: 294.75
Hydrophobic surface: 457.766	Hydrophilic surface: 126.134

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.