MMsINC Database Search


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

MMsINC code: MMs02704005

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\c1c2c(n(CC)c1C)cccc2

InChI:

InChI=1/C19H19N3O2/c1-3-22-13(2)16(14-8-4-6-10-17(14)22)12-20-21-19(24)15-9-5-7-11-18(15)23/h4-12,23H,3H2,1-2H3,(H,21,24)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4301 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.00071	SlogP: 3.70552	Reactive groups: 0

Topological Properties
Globularity: 0.0148057	Sterimol/B1: 2.02703	Sterimol/B2: 3.51243	Sterimol/B3: 3.91148
Sterimol/B4: 6.98949	Sterimol/L: 17.8756

Surface and Volume Properties
Accessible surface: 583.395	Positive charged surface: 346.3	Negative charged surface: 231.875	Volume: 320.75
Hydrophobic surface: 450.829	Hydrophilic surface: 132.566

Pharmacophoric Properties
Hydrogen bond donors: 2	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.