MMsINC Database Search


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

MMsINC code: MMs00496989

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C1N(CCc2c3c([nH]c2C)cccc3)C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7884 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.36739	SlogP: 3.31499	Reactive groups: 0

Topological Properties
Globularity: 0.01861	Sterimol/B1: 2.17666	Sterimol/B2: 2.50972	Sterimol/B3: 3.06243
Sterimol/B4: 8.26287	Sterimol/L: 16.5059

Surface and Volume Properties
Accessible surface: 541.334	Positive charged surface: 304.26	Negative charged surface: 232.079	Volume: 294.75
Hydrophobic surface: 444.705	Hydrophilic surface: 96.629

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.