MMsINC Database Search


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MMsINC code: MMs00603928

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

Oc1ccc(cc1\C=N\c1ccc(NC(=O)C)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4212 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.63104	SlogP: 3.40962	Reactive groups: 0

Topological Properties
Globularity: 0.0190045	Sterimol/B1: 2.44922	Sterimol/B2: 2.54813	Sterimol/B3: 3.29222
Sterimol/B4: 5.84377	Sterimol/L: 17.901

Surface and Volume Properties
Accessible surface: 532.656	Positive charged surface: 330.469	Negative charged surface: 202.187	Volume: 267.25
Hydrophobic surface: 427.898	Hydrophilic surface: 104.758

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.