MMsINC Database Search


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MMsINC code: MMs00064847

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O=C(NNC(=O)c1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H16N2O2/c23-19(17-9-5-2-6-10-17)21-22-20(24)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14H,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.496 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -6.00978	SlogP: 3.4284	Reactive groups: 0

Topological Properties
Globularity: 2.90857e-07	Sterimol/B1: 2.10209	Sterimol/B2: 2.1034	Sterimol/B3: 3.54953
Sterimol/B4: 4.91386	Sterimol/L: 20.7464

Surface and Volume Properties
Accessible surface: 586.903	Positive charged surface: 270.911	Negative charged surface: 304.92	Volume: 309.5
Hydrophobic surface: 493.017	Hydrophilic surface: 93.886

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.