MMsINC Database Search


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MMsINC code: MMs00286882

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

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

InChI:

InChI=1/C17H21N3O3/c21-16(14-12-19-15-5-2-1-4-13(14)15)17(22)18-6-3-7-20-8-10-23-11-9-20/h1-2,4-5,12,19H,3,6-11H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0496 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -2.5434	SlogP: 1.1891	Reactive groups: 0

Topological Properties
Globularity: 0.0159938	Sterimol/B1: 2.50881	Sterimol/B2: 2.78621	Sterimol/B3: 3.54314
Sterimol/B4: 6.00454	Sterimol/L: 19.9809

Surface and Volume Properties
Accessible surface: 586.645	Positive charged surface: 414.385	Negative charged surface: 166.417	Volume: 304
Hydrophobic surface: 451.304	Hydrophilic surface: 135.341

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

MMs00286883
ASINEX-ZINC03148669