MMsINC Database Search


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MMsINC code: MMs00971554

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O1CCN(CC1)C(=O)c1n(c-2c(c1)C(=O)N(c1c-2cccc1)C)C

InChI:

InChI=1/C18H19N3O3/c1-19-15(18(23)21-7-9-24-10-8-21)11-13-16(19)12-5-3-4-6-14(12)20(2)17(13)22/h3-6,11H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.238 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.82033	SlogP: 2.1137	Reactive groups: 0

Topological Properties
Globularity: 0.0437469	Sterimol/B1: 2.40148	Sterimol/B2: 2.83087	Sterimol/B3: 3.71004
Sterimol/B4: 7.47379	Sterimol/L: 15.9517

Surface and Volume Properties
Accessible surface: 537.612	Positive charged surface: 386.578	Negative charged surface: 151.034	Volume: 304.375
Hydrophobic surface: 444.879	Hydrophilic surface: 92.733

Pharmacophoric Properties
Hydrogen bond donors: 0	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.