MMsINC Database Search


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

MMsINC code: MMs01233223

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C1N(C(=O)CC1c1c2c([nH]c1C)cccc2)c1ccccc1

InChI:

InChI=1/C19H16N2O2/c1-12-18(14-9-5-6-10-16(14)20-12)15-11-17(22)21(19(15)23)13-7-3-2-4-8-13/h2-10,15,20H,11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2521 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.20627	SlogP: 3.52342	Reactive groups: 0

Topological Properties
Globularity: 0.0951684	Sterimol/B1: 2.35521	Sterimol/B2: 3.57043	Sterimol/B3: 4.04486
Sterimol/B4: 6.03019	Sterimol/L: 16.1609

Surface and Volume Properties
Accessible surface: 524.38	Positive charged surface: 279.018	Negative charged surface: 240.891	Volume: 293
Hydrophobic surface: 430.946	Hydrophilic surface: 93.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.