MMsINC Database Search


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MMsINC code: MMs00270989

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

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

InChI:

InChI=1/C19H19N3O3/c1-22-19(25)16-6-3-2-5-15(16)17(21-22)13-7-9-14(10-8-13)18(24)20-11-4-12-23/h2-3,5-10,23H,4,11-12H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.929 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.99872	SlogP: 1.6368	Reactive groups: 0

Topological Properties
Globularity: 0.022605	Sterimol/B1: 2.35937	Sterimol/B2: 2.56569	Sterimol/B3: 3.81939
Sterimol/B4: 8.38926	Sterimol/L: 18.9006

Surface and Volume Properties
Accessible surface: 604.937	Positive charged surface: 405.52	Negative charged surface: 199.416	Volume: 321.125
Hydrophobic surface: 456.219	Hydrophilic surface: 148.718

Pharmacophoric Properties
Hydrogen bond donors: 2	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.