MMsINC Database Search


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

MMsINC code: MMs00113409

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

OC1(c2c(N(CC(=O)N)C1=O)cccc2)C(C(=O)c1ccccc1)C

InChI:

InChI=1/C19H18N2O4/c1-12(17(23)13-7-3-2-4-8-13)19(25)14-9-5-6-10-15(14)21(18(19)24)11-16(20)22/h2-10,12,25H,11H2,1H3,(H2,20,22)/t12-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.518 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.86234	SlogP: 1.5366	Reactive groups: 0

Topological Properties
Globularity: 0.211168	Sterimol/B1: 2.04176	Sterimol/B2: 3.10784	Sterimol/B3: 5.80699
Sterimol/B4: 7.99183	Sterimol/L: 14.8378

Surface and Volume Properties
Accessible surface: 557.393	Positive charged surface: 322.221	Negative charged surface: 235.172	Volume: 315
Hydrophobic surface: 362.549	Hydrophilic surface: 194.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.