MMsINC Database Search


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MMsINC code: MMs03236259

Type: Neutral
Formula: C₂₀H₂₆N₄

SMILES:

n1ccccc1C(n1nnc2c1cccc2)(CCCC)CCCC

InChI:

InChI=1/C20H26N4/c1-3-5-14-20(15-6-4-2,19-13-9-10-16-21-19)24-18-12-8-7-11-17(18)22-23-24/h7-13,16H,3-6,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9796 kcal/mol

Physical Properties
Molecular Weight: 322.456 g/mol	logS: -4.83219	SlogP: 5.2618	Reactive groups: 0

Topological Properties
Globularity: 0.249883	Sterimol/B1: 3.48182	Sterimol/B2: 4.70356	Sterimol/B3: 5.81412
Sterimol/B4: 7.64512	Sterimol/L: 14.3509

Surface and Volume Properties
Accessible surface: 590	Positive charged surface: 388.453	Negative charged surface: 201.547	Volume: 341.875
Hydrophobic surface: 502.755	Hydrophilic surface: 87.245

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.