MMsINC Database Search


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MMsINC code: MMs03262126

Type: Neutral
Formula: C₁₅H₁₆N₂O₂

SMILES:

OC(c1cccnc1C(=O)NC)c1ccc(cc1)C

InChI:

InChI=1/C15H16N2O2/c1-10-5-7-11(8-6-10)14(18)12-4-3-9-17-13(12)15(19)16-2/h3-9,14,18H,1-2H3,(H,16,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6989 kcal/mol

Physical Properties
Molecular Weight: 256.305 g/mol	logS: -2.43863	SlogP: 1.92682	Reactive groups: 0

Topological Properties
Globularity: 0.16793	Sterimol/B1: 2.65346	Sterimol/B2: 5.17422	Sterimol/B3: 5.17891
Sterimol/B4: 5.84802	Sterimol/L: 12.4091

Surface and Volume Properties
Accessible surface: 482.222	Positive charged surface: 332.801	Negative charged surface: 149.421	Volume: 253.25
Hydrophobic surface: 395.497	Hydrophilic surface: 86.725

Pharmacophoric Properties
Hydrogen bond donors: 2	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.