MMsINC Database Search


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MMsINC code: MMs00992946

Type: Neutral
Formula: C₂₂H₂₈N₄O

SMILES:

O=C(NC(CC)C)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C

InChI:

InChI=1/C22H28N4O/c1-6-14(2)23-20(27)13-12-19-15(3)21-17(5)25-26(22(21)24-16(19)4)18-10-8-7-9-11-18/h7-11,14H,6,12-13H2,1-5H3,(H,23,27)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.287 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -5.4108	SlogP: 4.19303	Reactive groups: 0

Topological Properties
Globularity: 0.0534202	Sterimol/B1: 2.36929	Sterimol/B2: 2.66144	Sterimol/B3: 4.5629
Sterimol/B4: 8.33722	Sterimol/L: 18.727

Surface and Volume Properties
Accessible surface: 676.853	Positive charged surface: 425.696	Negative charged surface: 245.748	Volume: 380
Hydrophobic surface: 585.567	Hydrophilic surface: 91.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.