MMsINC Database Search


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MMsINC code: MMs02203110

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O=C1N(C)C(=O)c2c3c1ccc(NCC=C)c3ccc2

InChI:

InChI=1/C16H14N2O2/c1-3-9-17-13-8-7-12-14-10(13)5-4-6-11(14)15(19)18(2)16(12)20/h3-8,17H,1,9H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6857 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.1053	SlogP: 2.6635	Reactive groups: 0

Topological Properties
Globularity: 0.017065	Sterimol/B1: 2.73526	Sterimol/B2: 2.73957	Sterimol/B3: 3.46615
Sterimol/B4: 6.64105	Sterimol/L: 15.686

Surface and Volume Properties
Accessible surface: 479.048	Positive charged surface: 286.627	Negative charged surface: 181.35	Volume: 253.625
Hydrophobic surface: 345.593	Hydrophilic surface: 133.455

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.