MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00290124

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

OC(=O)c1cc(nc2c1cc(cc2C)C)-c1ccccc1

InChI:

InChI=1/C18H15NO2/c1-11-8-12(2)17-14(9-11)15(18(20)21)10-16(19-17)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6582 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.97239	SlogP: 4.21684	Reactive groups: 0

Topological Properties
Globularity: 0.00764308	Sterimol/B1: 2.50163	Sterimol/B2: 2.51247	Sterimol/B3: 5.20853
Sterimol/B4: 6.51921	Sterimol/L: 15.1041

Surface and Volume Properties
Accessible surface: 513.049	Positive charged surface: 278.456	Negative charged surface: 223.41	Volume: 274.875
Hydrophobic surface: 407.967	Hydrophilic surface: 105.082

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00290125
ASINEX-ZINC03756456