MMsINC Database Search


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MMsINC code: MMs00322376

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

o1nc(cc1-c1ccccc1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C16H19N3O3/c20-16(17-6-7-19-8-10-21-11-9-19)14-12-15(22-18-14)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5617 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -2.91483	SlogP: 1.4036	Reactive groups: 0

Topological Properties
Globularity: 0.0150884	Sterimol/B1: 3.04988	Sterimol/B2: 3.19928	Sterimol/B3: 3.53845
Sterimol/B4: 3.85011	Sterimol/L: 19.7781

Surface and Volume Properties
Accessible surface: 572.946	Positive charged surface: 388.046	Negative charged surface: 184.9	Volume: 289.625
Hydrophobic surface: 474.881	Hydrophilic surface: 98.065

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

MMs00322377
ASINEX-ZINC04272455