MMsINC Database Search


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MMsINC code: MMs00074025

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

Oc1cc2c(cc1C(=O)N\N=C(\C)/c1ccc(cc1)C)cccc2

InChI:

InChI=1/C20H18N2O2/c1-13-7-9-15(10-8-13)14(2)21-22-20(24)18-11-16-5-3-4-6-17(16)12-19(18)23/h3-12,23H,1-2H3,(H,22,24)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.123 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.83416	SlogP: 4.00782	Reactive groups: 0

Topological Properties
Globularity: 0.00380597	Sterimol/B1: 2.14015	Sterimol/B2: 2.51262	Sterimol/B3: 4.72599
Sterimol/B4: 4.92577	Sterimol/L: 19.3396

Surface and Volume Properties
Accessible surface: 594.284	Positive charged surface: 322.674	Negative charged surface: 260.989	Volume: 312.875
Hydrophobic surface: 498.551	Hydrophilic surface: 95.733

Pharmacophoric Properties
Hydrogen bond donors: 2	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.