MMsINC Database Search


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

MMsINC code: MMs02547502

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OC(=O)\C=C\c1n2C=C(C=Cc2nc1-c1ccc(cc1)C)C

InChI:

InChI=1/C18H16N2O2/c1-12-3-6-14(7-4-12)18-15(8-10-17(21)22)20-11-13(2)5-9-16(20)19-18/h3-11H,1-2H3,(H,21,22)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3966 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.12991	SlogP: 3.84392	Reactive groups: 0

Topological Properties
Globularity: 0.0387328	Sterimol/B1: 2.80719	Sterimol/B2: 3.30621	Sterimol/B3: 3.99444
Sterimol/B4: 7.04264	Sterimol/L: 15.7483

Surface and Volume Properties
Accessible surface: 550.928	Positive charged surface: 309.212	Negative charged surface: 241.715	Volume: 287.5
Hydrophobic surface: 442.474	Hydrophilic surface: 108.454

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

MMs02547503
OAKWOOD-ZINC02599670