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MMsINC code: MMs00948323

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)N1CCN(CC1)C

InChI:

InChI=1/C22H24N4O2/c1-25-11-13-26(14-12-25)22(27)18-15-23-21(17-8-4-3-7-16(17)18)24-19-9-5-6-10-20(19)28-2/h3-10,15H,11-14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.17 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -4.07345	SlogP: 3.3746	Reactive groups: 0

Topological Properties
Globularity: 0.113166	Sterimol/B1: 2.40743	Sterimol/B2: 3.26247	Sterimol/B3: 5.96537
Sterimol/B4: 8.50605	Sterimol/L: 16.9613

Surface and Volume Properties
Accessible surface: 652.234	Positive charged surface: 482.687	Negative charged surface: 158.765	Volume: 368.125
Hydrophobic surface: 601.009	Hydrophilic surface: 51.225

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

MMs00948324
CHEMDIV-ZINC04760798