MMsINC Database Search


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MMsINC code: MMs00313329

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

O1CCN(CC1)CCNC(=O)C(=O)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9458 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -2.34163	SlogP: 0.799	Reactive groups: 0

Topological Properties
Globularity: 0.0181155	Sterimol/B1: 2.45887	Sterimol/B2: 2.95531	Sterimol/B3: 3.3365
Sterimol/B4: 5.83144	Sterimol/L: 18.8076

Surface and Volume Properties
Accessible surface: 557.487	Positive charged surface: 387.866	Negative charged surface: 163.777	Volume: 287.875
Hydrophobic surface: 422.557	Hydrophilic surface: 134.93

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

MMs00313330
ASINEX-ZINC04163114