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MMsINC code: MMs01382696

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

n1c(nc2c(cccc2)c1NC1CCCCCC1)-c1cccnc1

InChI:

InChI=1/C20H22N4/c1-2-4-10-16(9-3-1)22-20-17-11-5-6-12-18(17)23-19(24-20)15-8-7-13-21-14-15/h5-8,11-14,16H,1-4,9-10H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0916 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -5.65602	SlogP: 4.8265	Reactive groups: 0

Topological Properties
Globularity: 0.066866	Sterimol/B1: 2.5606	Sterimol/B2: 3.55686	Sterimol/B3: 3.65869
Sterimol/B4: 11.5902	Sterimol/L: 13.7329

Surface and Volume Properties
Accessible surface: 561.865	Positive charged surface: 375.275	Negative charged surface: 175.519	Volume: 325.25
Hydrophobic surface: 510.438	Hydrophilic surface: 51.427

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: no related molecules available.