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MMsINC code: MMs01447300

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

OC(=O)\C=C\c1cn(nc1-c1cc(C)c(cc1)C)-c1ccccc1

InChI:

InChI=1/C20H18N2O2/c1-14-8-9-16(12-15(14)2)20-17(10-11-19(23)24)13-22(21-20)18-6-4-3-5-7-18/h3-13H,1-2H3,(H,23,24)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4269 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.35703	SlogP: 4.25394	Reactive groups: 0

Topological Properties
Globularity: 0.0260033	Sterimol/B1: 2.59663	Sterimol/B2: 3.82886	Sterimol/B3: 4.75673
Sterimol/B4: 9.07301	Sterimol/L: 15.9242

Surface and Volume Properties
Accessible surface: 603.803	Positive charged surface: 305.154	Negative charged surface: 298.649	Volume: 316.375
Hydrophobic surface: 469.188	Hydrophilic surface: 134.615

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

MMs01447301
ENAMINE-ZINC03445794