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MMsINC code: MMs00402256

Type: Neutral
Formula: C₁₇H₂₂N₄O₄

SMILES:

O1CCN(CC1)CCNC(=O)Nc1cnc2c(cc(OC)cc2)c1O

InChI:

InChI=1/C17H22N4O4/c1-24-12-2-3-14-13(10-12)16(22)15(11-19-14)20-17(23)18-4-5-21-6-8-25-9-7-21/h2-3,10-11H,4-9H2,1H3,(H,19,22)(H2,18,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0109 kcal/mol

Physical Properties
Molecular Weight: 346.387 g/mol	logS: -1.89453	SlogP: 1.4027	Reactive groups: 0

Topological Properties
Globularity: 0.0159983	Sterimol/B1: 2.84337	Sterimol/B2: 3.52379	Sterimol/B3: 3.65273
Sterimol/B4: 4.71105	Sterimol/L: 21.288

Surface and Volume Properties
Accessible surface: 617.635	Positive charged surface: 497.026	Negative charged surface: 115.712	Volume: 323.5
Hydrophobic surface: 469.408	Hydrophilic surface: 148.227

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00402257
ASINEX-ZINC04907668