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MMsINC code: MMs03775331

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2533 kcal/mol

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

Topological Properties
Globularity: 0.0799479	Sterimol/B1: 2.22663	Sterimol/B2: 2.28851	Sterimol/B3: 6.4187
Sterimol/B4: 7.65541	Sterimol/L: 19.3838

Surface and Volume Properties
Accessible surface: 622.487	Positive charged surface: 400.979	Negative charged surface: 216.916	Volume: 322.125
Hydrophobic surface: 449.9	Hydrophilic surface: 172.587

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

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Ions/Tautomers related molecules

MMs03775332
PUBCHEM-ZINC06506308