MMsINC Database Search


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

MMsINC code: MMs00803855

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1nc(nc1CNC(=O)c1cc(ccc1C)C)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1685 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -6.51952	SlogP: 3.85826	Reactive groups: 0

Topological Properties
Globularity: 0.0489025	Sterimol/B1: 2.48747	Sterimol/B2: 4.78032	Sterimol/B3: 5.32224
Sterimol/B4: 5.70397	Sterimol/L: 18.1154

Surface and Volume Properties
Accessible surface: 611.772	Positive charged surface: 355.752	Negative charged surface: 256.021	Volume: 316.25
Hydrophobic surface: 523.175	Hydrophilic surface: 88.597

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.