MMsINC Database Search


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MMsINC code: MMs00791211

Type: Tautomer
Formula: C₂₁H₁₈N₂O

SMILES:

O=C(\C=C/NCc1cccnc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H18N2O/c24-21(12-14-23-16-17-5-4-13-22-15-17)20-10-8-19(9-11-20)18-6-2-1-3-7-18/h1-15,23H,16H2/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.582 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -4.66544	SlogP: 4.5012	Reactive groups: 1

Topological Properties
Globularity: 0.0198198	Sterimol/B1: 3.57036	Sterimol/B2: 3.60295	Sterimol/B3: 3.89514
Sterimol/B4: 5.47515	Sterimol/L: 19.1673

Surface and Volume Properties
Accessible surface: 601.93	Positive charged surface: 343.256	Negative charged surface: 246.822	Volume: 321.125
Hydrophobic surface: 550.006	Hydrophilic surface: 51.924

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00791210
CHEMBRIDGE-ZINC04819197