MMsINC Database Search


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MMsINC code: MMs01326459

Type: Neutral
Formula: C₂₀H₁₆N₂O

SMILES:

Oc1ccc(cc1)\C=N\N=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H16N2O/c23-19-13-11-16(12-14-19)15-21-22-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15,23H/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.109 kcal/mol

Physical Properties
Molecular Weight: 300.361 g/mol	logS: -5.19765	SlogP: 4.2637	Reactive groups: 0

Topological Properties
Globularity: 0.0232389	Sterimol/B1: 2.87154	Sterimol/B2: 2.89824	Sterimol/B3: 3.36687
Sterimol/B4: 8.10021	Sterimol/L: 16.7875

Surface and Volume Properties
Accessible surface: 557.578	Positive charged surface: 320.732	Negative charged surface: 236.846	Volume: 305.125
Hydrophobic surface: 474.372	Hydrophilic surface: 83.206

Pharmacophoric Properties
Hydrogen bond donors: 1	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.