MMsINC Database Search


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MMsINC code: MMs00913473

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C)c1ccc(NC(=O)c2n(c3c(c2)cccc3)C)cc1

InChI:

InChI=1/C17H16N2O2/c1-19-15-6-4-3-5-12(15)11-16(19)17(20)18-13-7-9-14(21-2)10-8-13/h3-11H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4201 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.74208	SlogP: 3.7984	Reactive groups: 0

Topological Properties
Globularity: 0.0100498	Sterimol/B1: 2.08673	Sterimol/B2: 2.54322	Sterimol/B3: 2.80613
Sterimol/B4: 6.73331	Sterimol/L: 17.925

Surface and Volume Properties
Accessible surface: 526.279	Positive charged surface: 339.775	Negative charged surface: 180.78	Volume: 278.375
Hydrophobic surface: 477.94	Hydrophilic surface: 48.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.