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MMsINC code: MMs03354050

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O1CCN(CC1)CCc1nc(Nc2cc(OC)ccc2)c2c(n1)cccc2

InChI:

InChI=1/C21H24N4O2/c1-26-17-6-4-5-16(15-17)22-21-18-7-2-3-8-19(18)23-20(24-21)9-10-25-11-13-27-14-12-25/h2-8,15H,9-14H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.928 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -4.1726	SlogP: 3.25667	Reactive groups: 0

Topological Properties
Globularity: 0.0742895	Sterimol/B1: 2.0323	Sterimol/B2: 2.97102	Sterimol/B3: 4.4248
Sterimol/B4: 12.5474	Sterimol/L: 15.692

Surface and Volume Properties
Accessible surface: 655.867	Positive charged surface: 482.708	Negative charged surface: 168.035	Volume: 357.5
Hydrophobic surface: 590.348	Hydrophilic surface: 65.519

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

MMs03354051
PUBCHEM-ZINC05704000