MMsINC Database Search


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

MMsINC code: MMs01524175

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C(C)c1cc(NC(=O)CCc2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C19H18N2O2/c1-13(22)14-5-4-6-16(11-14)21-19(23)10-9-15-12-20-18-8-3-2-7-17(15)18/h2-8,11-12,20H,9-10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0859 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.90043	SlogP: 3.94177	Reactive groups: 0

Topological Properties
Globularity: 0.0516373	Sterimol/B1: 2.62824	Sterimol/B2: 2.76624	Sterimol/B3: 4.00995
Sterimol/B4: 6.2654	Sterimol/L: 17.4372

Surface and Volume Properties
Accessible surface: 579.659	Positive charged surface: 340.205	Negative charged surface: 235.358	Volume: 302.25
Hydrophobic surface: 452.391	Hydrophilic surface: 127.268

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.