MMsINC Database Search


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MMsINC code: MMs00268373

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O1c2cc(ccc2OC1)C(=O)Cn1c2c(nc1NCCCO)cccc2

InChI:

InChI=1/C19H19N3O4/c23-9-3-8-20-19-21-14-4-1-2-5-15(14)22(19)11-16(24)13-6-7-17-18(10-13)26-12-25-17/h1-2,4-7,10,23H,3,8-9,11-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3985 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.15037	SlogP: 2.7086	Reactive groups: 0

Topological Properties
Globularity: 0.070613	Sterimol/B1: 2.42796	Sterimol/B2: 3.11779	Sterimol/B3: 4.47375
Sterimol/B4: 11.9434	Sterimol/L: 15.8566

Surface and Volume Properties
Accessible surface: 628.794	Positive charged surface: 415.806	Negative charged surface: 212.988	Volume: 327.75
Hydrophobic surface: 456.756	Hydrophilic surface: 172.038

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

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Ions/Tautomers related molecules: no related molecules available.