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MMsINC code: MMs00386966

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN1CCN(CC1)C(=O)CCc1ccccc1

InChI:

InChI=1/C22H24N4O2/c27-21(11-10-17-6-2-1-3-7-17)26-14-12-25(13-15-26)16-20-23-19-9-5-4-8-18(19)22(28)24-20/h1-9H,10-16H2,(H,23,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9837 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -4.01605	SlogP: 2.23697	Reactive groups: 0

Topological Properties
Globularity: 0.0712859	Sterimol/B1: 3.13843	Sterimol/B2: 3.48449	Sterimol/B3: 4.6776
Sterimol/B4: 8.07855	Sterimol/L: 17.4907

Surface and Volume Properties
Accessible surface: 658.101	Positive charged surface: 436.279	Negative charged surface: 221.822	Volume: 371.125
Hydrophobic surface: 545.734	Hydrophilic surface: 112.367

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00386967
ASINEX-ZINC04859910