MMsINC Database Search


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

MMsINC code: MMs00677449

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O=C1N(CC)C(=O)c2c1cc(cc2)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H18N2O3/c1-3-21-18(23)15-10-9-14(11-16(15)19(21)24)17(22)20-12(2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9531 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.50318	SlogP: 2.889	Reactive groups: 0

Topological Properties
Globularity: 0.0445212	Sterimol/B1: 2.45594	Sterimol/B2: 3.98661	Sterimol/B3: 4.61496
Sterimol/B4: 4.84305	Sterimol/L: 18.1292

Surface and Volume Properties
Accessible surface: 582.463	Positive charged surface: 330.026	Negative charged surface: 252.437	Volume: 309.5
Hydrophobic surface: 429.354	Hydrophilic surface: 153.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.