MMsINC Database Search


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

MMsINC code: MMs03775398

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

Oc1nc(nc2c1ccc(c2)C(OC)=O)CNC(C)c1ccccc1

InChI:

InChI=1/C19H19N3O3/c1-12(13-6-4-3-5-7-13)20-11-17-21-16-10-14(19(24)25-2)8-9-15(16)18(23)22-17/h3-10,12,20H,11H2,1-2H3,(H,21,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.39 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.13289	SlogP: 3.3347	Reactive groups: 0

Topological Properties
Globularity: 0.0604794	Sterimol/B1: 3.18127	Sterimol/B2: 3.98877	Sterimol/B3: 4.80336
Sterimol/B4: 6.94487	Sterimol/L: 17.7928

Surface and Volume Properties
Accessible surface: 627.081	Positive charged surface: 400.116	Negative charged surface: 221.272	Volume: 325.375
Hydrophobic surface: 452.132	Hydrophilic surface: 174.949

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03775399
PUBCHEM-ZINC06506414