MMsINC Database Search


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MMsINC code: MMs00378050

Type: Tautomer
Formula: C₂₀H₂₄N₆

SMILES:

n1nnn(Cc2ccccc2)c1C(N1CCN(CC1)C)c1ccccc1

InChI:

InChI=1/C20H24N6/c1-24-12-14-25(15-13-24)19(18-10-6-3-7-11-18)20-21-22-23-26(20)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.003 kcal/mol

Physical Properties
Molecular Weight: 348.454 g/mol	logS: -2.51527	SlogP: 2.4201	Reactive groups: 0

Topological Properties
Globularity: 0.112378	Sterimol/B1: 3.39856	Sterimol/B2: 4.11236	Sterimol/B3: 4.53057
Sterimol/B4: 7.29112	Sterimol/L: 15.7055

Surface and Volume Properties
Accessible surface: 578.333	Positive charged surface: 391.047	Negative charged surface: 155.951	Volume: 347.875
Hydrophobic surface: 540.337	Hydrophilic surface: 37.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs00378049
ASINEX-ZINC04847834