MMsINC Database Search


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

MMsINC code: MMs00923050

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

Oc1ccc(cc1)\C=C\C1=Nc2c(cccc2)C(=O)N1CCCO

InChI:

InChI=1/C19H18N2O3/c22-13-3-12-21-18(11-8-14-6-9-15(23)10-7-14)20-17-5-2-1-4-16(17)19(21)24/h1-2,4-11,22-23H,3,12-13H2/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3967 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.99646	SlogP: 2.9738	Reactive groups: 0

Topological Properties
Globularity: 0.028592	Sterimol/B1: 2.96732	Sterimol/B2: 3.22853	Sterimol/B3: 3.54793
Sterimol/B4: 8.77709	Sterimol/L: 16.8072

Surface and Volume Properties
Accessible surface: 586.959	Positive charged surface: 349.945	Negative charged surface: 237.015	Volume: 309.125
Hydrophobic surface: 438.346	Hydrophilic surface: 148.613

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.