MMsINC Database Search


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

MMsINC code: MMs00317756

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

Oc1ccc(cc1)\C=C\1/C(=O)N(c2cc(cc(c2)C)C)C(=O)NC/1=O

InChI:

InChI=1/C19H16N2O4/c1-11-7-12(2)9-14(8-11)21-18(24)16(17(23)20-19(21)25)10-13-3-5-15(22)6-4-13/h3-10,22H,1-2H3,(H,20,23,25)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4351 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -5.11486	SlogP: 2.67544	Reactive groups: 0

Topological Properties
Globularity: 0.0490835	Sterimol/B1: 2.11995	Sterimol/B2: 2.13338	Sterimol/B3: 4.99375
Sterimol/B4: 6.8769	Sterimol/L: 17.0816

Surface and Volume Properties
Accessible surface: 573.061	Positive charged surface: 336.076	Negative charged surface: 236.985	Volume: 308.375
Hydrophobic surface: 400.97	Hydrophilic surface: 172.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.