MMsINC Database Search


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

MMsINC code: MMs02819525

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(c1ccccc1C)c1n(Cc2ccccc2)c(nc1)C

InChI:

InChI=1/C19H18N2O/c1-14-8-6-7-11-17(14)19(22)18-12-20-15(2)21(18)13-16-9-4-3-5-10-16/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8376 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.34295	SlogP: 4.04564	Reactive groups: 0

Topological Properties
Globularity: 0.132935	Sterimol/B1: 2.35522	Sterimol/B2: 3.78554	Sterimol/B3: 5.02886
Sterimol/B4: 6.69918	Sterimol/L: 14.4011

Surface and Volume Properties
Accessible surface: 518.835	Positive charged surface: 306.147	Negative charged surface: 212.687	Volume: 298.875
Hydrophobic surface: 470.37	Hydrophilic surface: 48.465

Pharmacophoric Properties
Hydrogen bond donors: 0	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.