MMsINC Database Search


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MMsINC code: MMs00605798

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O=C(N)/C(/NC(=O)\C=C\c1ccccc1)=C/c1ccccc1

InChI:

InChI=1/C18H16N2O2/c19-18(22)16(13-15-9-5-2-6-10-15)20-17(21)12-11-14-7-3-1-4-8-14/h1-13H,(H2,19,22)(H,20,21)/b12-11+,16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5905 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.65466	SlogP: 2.3424	Reactive groups: 1

Topological Properties
Globularity: 0.0208803	Sterimol/B1: 2.95064	Sterimol/B2: 3.45597	Sterimol/B3: 3.46313
Sterimol/B4: 4.53701	Sterimol/L: 18.8086

Surface and Volume Properties
Accessible surface: 549.905	Positive charged surface: 300.354	Negative charged surface: 249.55	Volume: 288
Hydrophobic surface: 432.062	Hydrophilic surface: 117.843

Pharmacophoric Properties
Hydrogen bond donors: 2	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.