MMsINC Database Search


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MMsINC code: MMs00920322

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C18H16N2O3/c1-2-12-7-9-13(10-8-12)19-18(22)15-11-17(23-20-15)14-5-3-4-6-16(14)21/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)=90.7973 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -5.17651	SlogP: 3.86187	Reactive groups: 0

Topological Properties
Globularity: 0.0131941	Sterimol/B1: 2.08288	Sterimol/B2: 3.42727	Sterimol/B3: 3.66468
Sterimol/B4: 4.62461	Sterimol/L: 19.9259

Surface and Volume Properties
Accessible surface: 567.73	Positive charged surface: 327.672	Negative charged surface: 240.058	Volume: 296.25
Hydrophobic surface: 425.4	Hydrophilic surface: 142.33

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.