MMsINC Database Search


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

MMsINC code: MMs02909932

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

OC(=O)C(NC(=O)c1cc(nc2c1cccc2)-c1ccccc1)C

InChI:

InChI=1/C19H16N2O3/c1-12(19(23)24)20-18(22)15-11-17(13-7-3-2-4-8-13)21-16-10-6-5-9-14(15)16/h2-12H,1H3,(H,20,22)(H,23,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3218 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -4.83778	SlogP: 3.1047	Reactive groups: 0

Topological Properties
Globularity: 0.0301911	Sterimol/B1: 2.18227	Sterimol/B2: 3.86149	Sterimol/B3: 5.35092
Sterimol/B4: 7.82228	Sterimol/L: 14.7281

Surface and Volume Properties
Accessible surface: 576.075	Positive charged surface: 304.961	Negative charged surface: 259.046	Volume: 303.75
Hydrophobic surface: 417.473	Hydrophilic surface: 158.602

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02909933
PUBCHEM-ZINC02685570