MMsINC Database Search


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MMsINC code: MMs03298351

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

Oc1cc2c(cc1C(=O)N\N=C\C(C)c1ccccc1)cccc2

InChI:

InChI=1/C20H18N2O2/c1-14(15-7-3-2-4-8-15)13-21-22-20(24)18-11-16-9-5-6-10-17(16)12-19(18)23/h2-14,23H,1H3,(H,22,24)/b21-13+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.331 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.31732	SlogP: 4.0647	Reactive groups: 0

Topological Properties
Globularity: 0.0672008	Sterimol/B1: 2.15466	Sterimol/B2: 4.45756	Sterimol/B3: 5.63631
Sterimol/B4: 6.50577	Sterimol/L: 17.391

Surface and Volume Properties
Accessible surface: 598.152	Positive charged surface: 332.453	Negative charged surface: 254.629	Volume: 314.5
Hydrophobic surface: 474.482	Hydrophilic surface: 123.67

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.