MMsINC Database Search


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MMsINC code: MMs00271030

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C(=O)NCCOC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.427 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.14213	SlogP: 1.9008	Reactive groups: 0

Topological Properties
Globularity: 0.0245328	Sterimol/B1: 2.40575	Sterimol/B2: 2.56748	Sterimol/B3: 3.78561
Sterimol/B4: 8.27425	Sterimol/L: 17.5505

Surface and Volume Properties
Accessible surface: 610.743	Positive charged surface: 429.1	Negative charged surface: 181.643	Volume: 323.25
Hydrophobic surface: 510.436	Hydrophilic surface: 100.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.