MMsINC Database Search


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MMsINC code: MMs00088836

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

O1CCN(CC1)CC(=O)Nc1cc(nc2c1cccc2)N(C)C

InChI:

InChI=1/C17H22N4O2/c1-20(2)16-11-15(13-5-3-4-6-14(13)18-16)19-17(22)12-21-7-9-23-10-8-21/h3-6,11H,7-10,12H2,1-2H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.294 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -2.60355	SlogP: 1.5715	Reactive groups: 0

Topological Properties
Globularity: 0.0558322	Sterimol/B1: 2.39744	Sterimol/B2: 2.82866	Sterimol/B3: 4.63906
Sterimol/B4: 9.62106	Sterimol/L: 15.5781

Surface and Volume Properties
Accessible surface: 577.164	Positive charged surface: 468.951	Negative charged surface: 103.377	Volume: 310.375
Hydrophobic surface: 516.701	Hydrophilic surface: 60.463

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

MMs00088837
ASINEX-ZINC00191359