MMsINC Database Search


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MMsINC code: MMs03137500

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

[O-][N+](=Nc1cc(ccc1)C)c1cc(ccc1)C

InChI:

InChI=1/C14H14N2O/c1-11-5-3-7-13(9-11)15-16(17)14-8-4-6-12(2)10-14/h3-10H,1-2H3/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3143 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -4.55881	SlogP: 4.22914	Reactive groups: 0

Topological Properties
Globularity: 0.0134164	Sterimol/B1: 2.53897	Sterimol/B2: 2.79531	Sterimol/B3: 3.44951
Sterimol/B4: 5.56808	Sterimol/L: 15.3233

Surface and Volume Properties
Accessible surface: 467.834	Positive charged surface: 252.612	Negative charged surface: 215.222	Volume: 233.5
Hydrophobic surface: 442.238	Hydrophilic surface: 25.596

Pharmacophoric Properties
Hydrogen bond donors: 0	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.