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MMsINC code: MMs03233688

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

Oc1ccc(cc1)\C=N\c1nc2c(n1CCN1CCCCC1)cccc2

InChI:

InChI=1/C21H24N4O/c26-18-10-8-17(9-11-18)16-22-21-23-19-6-2-3-7-20(19)25(21)15-14-24-12-4-1-5-13-24/h2-3,6-11,16,26H,1,4-5,12-15H2/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6202 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -4.51516	SlogP: 4.2448	Reactive groups: 0

Topological Properties
Globularity: 0.0513553	Sterimol/B1: 2.53147	Sterimol/B2: 3.23004	Sterimol/B3: 3.47439
Sterimol/B4: 11.42	Sterimol/L: 15.5595

Surface and Volume Properties
Accessible surface: 649.834	Positive charged surface: 444.101	Negative charged surface: 205.733	Volume: 356.25
Hydrophobic surface: 547.962	Hydrophilic surface: 101.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03233689
PUBCHEM-ZINC05286556