MMsINC Database Search


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

MMsINC code: MMs00563509

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C)c1cc(ccc1)C(=O)NCc1cc(nc2c1cccc2)C

InChI:

InChI=1/C19H18N2O2/c1-13-10-15(17-8-3-4-9-18(17)21-13)12-20-19(22)14-6-5-7-16(11-14)23-2/h3-11H,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8536 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.25122	SlogP: 3.74822	Reactive groups: 0

Topological Properties
Globularity: 0.0857834	Sterimol/B1: 2.27374	Sterimol/B2: 3.41065	Sterimol/B3: 5.10031
Sterimol/B4: 8.39288	Sterimol/L: 17.0559

Surface and Volume Properties
Accessible surface: 578.637	Positive charged surface: 361.314	Negative charged surface: 213.139	Volume: 303.875
Hydrophobic surface: 506.746	Hydrophilic surface: 71.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.