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MMsINC code: MMs01526880

Type: Neutral
Formula: C₂₀H₁₅NO₂

SMILES:

OC(=O)c1c2c(nc3c1cccc3)/C(/CC2)=C/c1ccccc1

InChI:

InChI=1/C20H15NO2/c22-20(23)18-15-8-4-5-9-17(15)21-19-14(10-11-16(18)19)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,22,23)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.865 kcal/mol

Physical Properties
Molecular Weight: 301.345 g/mol	logS: -4.4184	SlogP: 4.41977	Reactive groups: 0

Topological Properties
Globularity: 0.0132617	Sterimol/B1: 2.7356	Sterimol/B2: 3.00627	Sterimol/B3: 4.90859
Sterimol/B4: 5.27762	Sterimol/L: 16.4219

Surface and Volume Properties
Accessible surface: 534.097	Positive charged surface: 288.981	Negative charged surface: 240.567	Volume: 291.25
Hydrophobic surface: 428.934	Hydrophilic surface: 105.163

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

MMs01526881
ENAMINE-ZINC03885005