MMsINC Database Search


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MMsINC code: MMs02683402

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

[O-]\[N+](=C\c1ccccc1)\C(CC=C)c1ccncc1

InChI:

InChI=1/C16H16N2O/c1-2-6-16(15-9-11-17-12-10-15)18(19)13-14-7-4-3-5-8-14/h2-5,7-13,16H,1,6H2/b18-13-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.869 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.02041	SlogP: 3.4237	Reactive groups: 0

Topological Properties
Globularity: 0.157542	Sterimol/B1: 2.33301	Sterimol/B2: 3.45017	Sterimol/B3: 4.26648
Sterimol/B4: 8.78391	Sterimol/L: 14.0046

Surface and Volume Properties
Accessible surface: 500.058	Positive charged surface: 306.84	Negative charged surface: 193.217	Volume: 261
Hydrophobic surface: 428.734	Hydrophilic surface: 71.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02683403
PUBCHEM-ZINC00436092