MMsINC Database Search


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MMsINC code: MMs00796680

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C(N(C)c1ccccc1)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C16H16N2O2/c1-12(19)17-14-8-6-7-13(11-14)16(20)18(2)15-9-4-3-5-10-15/h3-11H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.467 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.45833	SlogP: 2.9216	Reactive groups: 0

Topological Properties
Globularity: 0.0261543	Sterimol/B1: 2.49071	Sterimol/B2: 2.6952	Sterimol/B3: 3.05082
Sterimol/B4: 7.22949	Sterimol/L: 15.8153

Surface and Volume Properties
Accessible surface: 505.203	Positive charged surface: 302.666	Negative charged surface: 202.537	Volume: 263
Hydrophobic surface: 427.775	Hydrophilic surface: 77.428

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.