MMsINC Database Search


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

MMsINC code: MMs00633608

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

o1cccc1CNc1nc2CC(CC(=O)c2cn1)c1ccccc1

InChI:

InChI=1/C19H17N3O2/c23-18-10-14(13-5-2-1-3-6-13)9-17-16(18)12-21-19(22-17)20-11-15-7-4-8-24-15/h1-8,12,14H,9-11H2,(H,20,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9758 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.43296	SlogP: 3.86077	Reactive groups: 0

Topological Properties
Globularity: 0.0496956	Sterimol/B1: 2.097	Sterimol/B2: 3.57667	Sterimol/B3: 3.9255
Sterimol/B4: 7.35621	Sterimol/L: 18.1418

Surface and Volume Properties
Accessible surface: 585.765	Positive charged surface: 353.314	Negative charged surface: 232.452	Volume: 305.5
Hydrophobic surface: 477.619	Hydrophilic surface: 108.146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.