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MMsINC code: MMs00338287

Type: Neutral
Formula: C₂₁H₂₄N₄O₃

SMILES:

O1CCN(CC1)Cc1nc2cc(NC(=O)COc3ccccc3)ccc2n1C

InChI:

InChI=1/C21H24N4O3/c1-24-19-8-7-16(22-21(26)15-28-17-5-3-2-4-6-17)13-18(19)23-20(24)14-25-9-11-27-12-10-25/h2-8,13H,9-12,14-15H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.4 kcal/mol

Physical Properties
Molecular Weight: 380.448 g/mol	logS: -3.74015	SlogP: 3.0486	Reactive groups: 0

Topological Properties
Globularity: 0.0191914	Sterimol/B1: 2.30632	Sterimol/B2: 3.04208	Sterimol/B3: 4.07565
Sterimol/B4: 7.55734	Sterimol/L: 22.5925

Surface and Volume Properties
Accessible surface: 676.04	Positive charged surface: 487.564	Negative charged surface: 188.476	Volume: 366.625
Hydrophobic surface: 585.167	Hydrophilic surface: 90.873

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00338288
ASINEX-ZINC04454276