MMsINC Database Search


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MMsINC code: MMs00783534

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

O(C)c1ccccc1C(=O)NC(C)c1ccncc1

InChI:

InChI=1/C15H16N2O2/c1-11(12-7-9-16-10-8-12)17-15(18)13-5-3-4-6-14(13)19-2/h3-11H,1-2H3,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4437 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.41836	SlogP: 2.6767	Reactive groups: 0

Topological Properties
Globularity: 0.0675652	Sterimol/B1: 2.16382	Sterimol/B2: 2.98853	Sterimol/B3: 5.12838
Sterimol/B4: 6.64386	Sterimol/L: 14.0205

Surface and Volume Properties
Accessible surface: 504.804	Positive charged surface: 354.027	Negative charged surface: 150.776	Volume: 255.75
Hydrophobic surface: 435.355	Hydrophilic surface: 69.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.