MMsINC Database Search


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MMsINC code: MMs01433277

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/OCC(=O)Nc1ccccc1)CCC

InChI:

InChI=1/C19H19N3O3/c1-2-12-22-16-11-7-6-10-15(16)18(19(22)24)21-25-13-17(23)20-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,20,23)/b21-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.611 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.68769	SlogP: 2.8026	Reactive groups: 0

Topological Properties
Globularity: 0.0154813	Sterimol/B1: 2.12141	Sterimol/B2: 2.51381	Sterimol/B3: 3.09519
Sterimol/B4: 9.64061	Sterimol/L: 18.2774

Surface and Volume Properties
Accessible surface: 626.218	Positive charged surface: 394.71	Negative charged surface: 231.508	Volume: 326
Hydrophobic surface: 503.867	Hydrophilic surface: 122.351

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

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Ions/Tautomers related molecules: no related molecules available.