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MMsINC code: MMs00422026

Type: Neutral
Formula: C₂₀H₂₄N₄O₃

SMILES:

O1CCN(CC1)CCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1[nH]ccc1

InChI:

InChI=1/C20H24N4O3/c25-19(16-5-2-1-3-6-16)23-18(15-17-7-4-8-21-17)20(26)22-9-10-24-11-13-27-14-12-24/h1-8,15,21H,9-14H2,(H,22,26)(H,23,25)/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.534 kcal/mol

Physical Properties
Molecular Weight: 368.437 g/mol	logS: -2.82836	SlogP: 1.234	Reactive groups: 0

Topological Properties
Globularity: 0.0320046	Sterimol/B1: 2.72085	Sterimol/B2: 3.11721	Sterimol/B3: 3.43373
Sterimol/B4: 9.50913	Sterimol/L: 18.8197

Surface and Volume Properties
Accessible surface: 660.87	Positive charged surface: 432.367	Negative charged surface: 228.502	Volume: 358.25
Hydrophobic surface: 552.921	Hydrophilic surface: 107.949

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00422027
ASINEX-ZINC04983984