MMsINC Database Search


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MMsINC code: MMs00709929

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nc(OCC=C)nc(c1)-c1ccccc1

InChI:

InChI=1/C20H18N2O2/c1-3-13-24-20-21-18(15-7-5-4-6-8-15)14-19(22-20)16-9-11-17(23-2)12-10-16/h3-12,14H,1,13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9439 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -6.27683	SlogP: 4.384	Reactive groups: 0

Topological Properties
Globularity: 0.00942518	Sterimol/B1: 2.57921	Sterimol/B2: 2.66643	Sterimol/B3: 6.39199
Sterimol/B4: 7.08992	Sterimol/L: 17.0391

Surface and Volume Properties
Accessible surface: 611.504	Positive charged surface: 356.409	Negative charged surface: 243.716	Volume: 318.625
Hydrophobic surface: 493.633	Hydrophilic surface: 117.871

Pharmacophoric Properties
Hydrogen bond donors: 0	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.