MMsINC Database Search


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

MMsINC code: MMs02823147

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O(\N=C(\c1ccccc1)/c1cccnc1)CCN(C)C

InChI:

InChI=1/C16H19N3O/c1-19(2)11-12-20-18-16(14-7-4-3-5-8-14)15-9-6-10-17-13-15/h3-10,13H,11-12H2,1-2H3/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.099 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -2.32499	SlogP: 2.4122	Reactive groups: 0

Topological Properties
Globularity: 0.0760594	Sterimol/B1: 3.25401	Sterimol/B2: 4.04031	Sterimol/B3: 5.4715
Sterimol/B4: 6.08506	Sterimol/L: 14.8945

Surface and Volume Properties
Accessible surface: 537.749	Positive charged surface: 412.174	Negative charged surface: 125.575	Volume: 280.75
Hydrophobic surface: 509.362	Hydrophilic surface: 28.387

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02823148
PUBCHEM-ZINC01844439