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MMsINC code: MMs00917411

Type: Neutral
Formula: C₂₂H₃₀N₄O

SMILES:

O=C(Nc1cc2c(nc(N3CCN(CC3)C)cc2C)cc1)C1CCCCC1

InChI:

InChI=1/C22H30N4O/c1-16-14-21(26-12-10-25(2)11-13-26)24-20-9-8-18(15-19(16)20)23-22(27)17-6-4-3-5-7-17/h8-9,14-15,17H,3-7,10-13H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.011 kcal/mol

Physical Properties
Molecular Weight: 366.509 g/mol	logS: -4.78935	SlogP: 3.81382	Reactive groups: 0

Topological Properties
Globularity: 0.0264439	Sterimol/B1: 2.14991	Sterimol/B2: 2.68231	Sterimol/B3: 4.44649
Sterimol/B4: 7.37605	Sterimol/L: 20.9454

Surface and Volume Properties
Accessible surface: 660.519	Positive charged surface: 523.456	Negative charged surface: 132.393	Volume: 377.75
Hydrophobic surface: 600.73	Hydrophilic surface: 59.789

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

MMs00917412
CHEMDIV-ZINC03894778