MMsINC Database Search


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MMsINC code: MMs01934375

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)CN(C(=O)C)C

InChI:

InChI=1/C14H16N2O3/c1-9(17)16(2)8-11-6-10-4-5-12(19-3)7-13(10)15-14(11)18/h4-7H,8H2,1-3H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1056 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.3491	SlogP: 1.509	Reactive groups: 0

Topological Properties
Globularity: 0.0779168	Sterimol/B1: 2.16149	Sterimol/B2: 3.60921	Sterimol/B3: 4.4005
Sterimol/B4: 5.10724	Sterimol/L: 15.6429

Surface and Volume Properties
Accessible surface: 478.684	Positive charged surface: 346.088	Negative charged surface: 132.596	Volume: 249.125
Hydrophobic surface: 375.44	Hydrophilic surface: 103.244

Pharmacophoric Properties
Hydrogen bond donors: 1	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.