MMsINC Database Search


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

MMsINC code: MMs00257953

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C(C(=O)N1CCCc2c1cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16N2O2/c22-18(15-12-20-16-9-3-2-8-14(15)16)19(23)21-11-5-7-13-6-1-4-10-17(13)21/h1-4,6,8-10,12,20H,5,7,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.776 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.25577	SlogP: 3.32997	Reactive groups: 0

Topological Properties
Globularity: 0.0196167	Sterimol/B1: 2.48922	Sterimol/B2: 3.24881	Sterimol/B3: 3.45989
Sterimol/B4: 6.55992	Sterimol/L: 16.4635

Surface and Volume Properties
Accessible surface: 524.594	Positive charged surface: 310.68	Negative charged surface: 208.544	Volume: 290.75
Hydrophobic surface: 439.978	Hydrophilic surface: 84.616

Pharmacophoric Properties
Hydrogen bond donors: 1	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.