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MMsINC code: MMs00386629

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O=C(Nc1ccc(N2CCN(CC2)CC)cc1)c1c2c(nccc2)ccc1

InChI:

InChI=1/C22H24N4O/c1-2-25-13-15-26(16-14-25)18-10-8-17(9-11-18)24-22(27)20-5-3-7-21-19(20)6-4-12-23-21/h3-12H,2,13-16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.419 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -4.24476	SlogP: 3.629	Reactive groups: 0

Topological Properties
Globularity: 0.0326398	Sterimol/B1: 2.16033	Sterimol/B2: 4.33247	Sterimol/B3: 4.91251
Sterimol/B4: 5.57138	Sterimol/L: 20.1879

Surface and Volume Properties
Accessible surface: 648.139	Positive charged surface: 444.441	Negative charged surface: 197.717	Volume: 357.625
Hydrophobic surface: 560.549	Hydrophilic surface: 87.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00386630
ASINEX-ZINC04859354