MMsINC Database Search


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MMsINC code: MMs00798993

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(CC=C)c1cc(ccc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C16H16N2O2/c1-2-10-20-15-8-5-6-13(11-15)16(19)18-12-14-7-3-4-9-17-14/h2-9,11H,1,10,12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7755 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -2.7403	SlogP: 2.8428	Reactive groups: 0

Topological Properties
Globularity: 0.032269	Sterimol/B1: 2.99563	Sterimol/B2: 3.94731	Sterimol/B3: 4.21457
Sterimol/B4: 4.62265	Sterimol/L: 18.8822

Surface and Volume Properties
Accessible surface: 545.159	Positive charged surface: 331.609	Negative charged surface: 213.55	Volume: 270.375
Hydrophobic surface: 416.42	Hydrophilic surface: 128.739

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.