MMsINC Database Search


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

MMsINC code: MMs02897529

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C1c2c(nn(C)c2C(C)(C)C)-c2c1cc(NC(=O)C(C)C)cc2

InChI:

InChI=1/C19H23N3O2/c1-10(2)18(24)20-11-7-8-12-13(9-11)16(23)14-15(12)21-22(6)17(14)19(3,4)5/h7-10H,1-6H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.503 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.06911	SlogP: 3.8827	Reactive groups: 0

Topological Properties
Globularity: 0.0316761	Sterimol/B1: 3.26659	Sterimol/B2: 3.86879	Sterimol/B3: 4.68123
Sterimol/B4: 5.05762	Sterimol/L: 16.8535

Surface and Volume Properties
Accessible surface: 582.078	Positive charged surface: 392.978	Negative charged surface: 189.1	Volume: 323.875
Hydrophobic surface: 405.363	Hydrophilic surface: 176.715

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.