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MMsINC code: MMs03142377

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O1CCN(CC1)CCc1nc(Nc2cc(ccc2)C(=O)C)c2c(n1)cccc2

InChI:

InChI=1/C22H24N4O2/c1-16(27)17-5-4-6-18(15-17)23-22-19-7-2-3-8-20(19)24-21(25-22)9-10-26-11-13-28-14-12-26/h2-8,15H,9-14H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.514 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -4.43449	SlogP: 3.45067	Reactive groups: 0

Topological Properties
Globularity: 0.0754362	Sterimol/B1: 2.00835	Sterimol/B2: 3.12495	Sterimol/B3: 4.44064
Sterimol/B4: 12.278	Sterimol/L: 16.118

Surface and Volume Properties
Accessible surface: 665.328	Positive charged surface: 452.221	Negative charged surface: 208.239	Volume: 369.125
Hydrophobic surface: 569.894	Hydrophilic surface: 95.434

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

MMs03142378
PUBCHEM-ZINC04618569