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MMsINC code: MMs00432987

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O1CCN(CC1)CCNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C

InChI:

InChI=1/C17H21N3O4/c1-19-13-5-3-2-4-12(13)15(21)14(17(19)23)16(22)18-6-7-20-8-10-24-11-9-20/h2-5,21H,6-11H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4809 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.15481	SlogP: 0.3805	Reactive groups: 0

Topological Properties
Globularity: 0.0458017	Sterimol/B1: 2.32171	Sterimol/B2: 3.62335	Sterimol/B3: 3.94437
Sterimol/B4: 7.34393	Sterimol/L: 17.7239

Surface and Volume Properties
Accessible surface: 581.784	Positive charged surface: 427.896	Negative charged surface: 153.888	Volume: 308.625
Hydrophobic surface: 459.259	Hydrophilic surface: 122.525

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00432988
ASINEX-ZINC05003487