MMsINC Database Search


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MMsINC code: MMs03362603

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

Oc1ccccc1/C(=N\NC(=O)c1ccc(cc1)C)/C

InChI:

InChI=1/C16H16N2O2/c1-11-7-9-13(10-8-11)16(20)18-17-12(2)14-5-3-4-6-15(14)19/h3-10,19H,1-2H3,(H,18,20)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5455 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.95628	SlogP: 2.85462	Reactive groups: 0

Topological Properties
Globularity: 0.0692962	Sterimol/B1: 3.74466	Sterimol/B2: 3.83768	Sterimol/B3: 4.3048
Sterimol/B4: 5.96957	Sterimol/L: 14.1393

Surface and Volume Properties
Accessible surface: 520.972	Positive charged surface: 299.204	Negative charged surface: 221.768	Volume: 267.375
Hydrophobic surface: 423.943	Hydrophilic surface: 97.029

Pharmacophoric Properties
Hydrogen bond donors: 2	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.