MMsINC Database Search


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

MMsINC code: MMs01995941

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(C)C(=O)C2N(NC(C12)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C19H19N3O2/c1-21-18(23)15-16(14-10-6-3-7-11-14)20-22(17(15)19(21)24)12-13-8-4-2-5-9-13/h2-11,15-17,20H,12H2,1H3/t15-,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2319 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -2.99263	SlogP: 2.0934	Reactive groups: 0

Topological Properties
Globularity: 0.127625	Sterimol/B1: 2.23837	Sterimol/B2: 2.82048	Sterimol/B3: 4.31656
Sterimol/B4: 10.0448	Sterimol/L: 13.7562

Surface and Volume Properties
Accessible surface: 563.293	Positive charged surface: 352.664	Negative charged surface: 210.63	Volume: 313.125
Hydrophobic surface: 481.727	Hydrophilic surface: 81.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.