MMsINC Database Search


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MMsINC code: MMs00060187

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C15H16N2O3/c1-10-4-5-14(16-9-10)17-15(18)11-6-12(19-2)8-13(7-11)20-3/h4-9H,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6135 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.66922	SlogP: 2.65952	Reactive groups: 0

Topological Properties
Globularity: 0.00712903	Sterimol/B1: 2.35173	Sterimol/B2: 2.49544	Sterimol/B3: 4.11111
Sterimol/B4: 5.40649	Sterimol/L: 16.3246

Surface and Volume Properties
Accessible surface: 530.222	Positive charged surface: 380.891	Negative charged surface: 149.331	Volume: 263.5
Hydrophobic surface: 454.063	Hydrophilic surface: 76.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.