MMsINC Database Search


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MMsINC code: MMs02147483

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

o1cccc1C(=O)Nc1ccc(N2CCN(CC2)C)cc1

InChI:

InChI=1/C16H19N3O2/c1-18-8-10-19(11-9-18)14-6-4-13(5-7-14)17-16(20)15-3-2-12-21-15/h2-7,12H,8-11H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.835 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.08058	SlogP: 2.2837	Reactive groups: 0

Topological Properties
Globularity: 0.0264921	Sterimol/B1: 2.62903	Sterimol/B2: 3.09465	Sterimol/B3: 3.52659
Sterimol/B4: 4.75875	Sterimol/L: 18.2925

Surface and Volume Properties
Accessible surface: 539.308	Positive charged surface: 374.238	Negative charged surface: 165.07	Volume: 277.625
Hydrophobic surface: 467.473	Hydrophilic surface: 71.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02147484
MAYBRIDGE-ZINC00360001