MMsINC Database Search


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

MMsINC code: MMs02341910

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C1NC(Nc2c1cccc2)(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H16N2O/c1-19(16-11-6-8-13-7-2-3-9-14(13)16)20-17-12-5-4-10-15(17)18(22)21-19/h2-12,20H,1H3,(H,21,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2437 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -5.50526	SlogP: 4.1795	Reactive groups: 0

Topological Properties
Globularity: 0.377168	Sterimol/B1: 2.32671	Sterimol/B2: 2.62203	Sterimol/B3: 6.80349
Sterimol/B4: 6.88894	Sterimol/L: 12.1275

Surface and Volume Properties
Accessible surface: 497.03	Positive charged surface: 273.119	Negative charged surface: 215.313	Volume: 281.5
Hydrophobic surface: 413.95	Hydrophilic surface: 83.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.