MMsINC Database Search


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MMsINC code: MMs00179575

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O1CCN(CC1)c1ccc(cc1)C1n2nc(cc2-c2cc(ccc2N1)C)C

InChI:

InChI=1/C22H24N4O/c1-15-3-8-20-19(13-15)21-14-16(2)24-26(21)22(23-20)17-4-6-18(7-5-17)25-9-11-27-12-10-25/h3-8,13-14,22-23H,9-12H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.608 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -4.71024	SlogP: 4.07144	Reactive groups: 0

Topological Properties
Globularity: 0.142884	Sterimol/B1: 2.44746	Sterimol/B2: 3.01233	Sterimol/B3: 5.62066
Sterimol/B4: 10.1749	Sterimol/L: 15.4296

Surface and Volume Properties
Accessible surface: 634.416	Positive charged surface: 443.42	Negative charged surface: 190.995	Volume: 358.5
Hydrophobic surface: 565.034	Hydrophilic surface: 69.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.