MMsINC Database Search


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MMsINC code: MMs01730080

Type: Tautomer
Formula: C₂₀H₂₀N₄

SMILES:

n1c2c(nc3n(c4c(c13)cccc4)CN1CCCCC1)cccc2

InChI:

InChI=1/C20H20N4/c1-6-12-23(13-7-1)14-24-18-11-5-2-8-15(18)19-20(24)22-17-10-4-3-9-16(17)21-19/h2-5,8-11H,1,6-7,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5655 kcal/mol

Physical Properties
Molecular Weight: 316.408 g/mol	logS: -4.75063	SlogP: 4.4475	Reactive groups: 0

Topological Properties
Globularity: 0.101181	Sterimol/B1: 2.47179	Sterimol/B2: 3.12511	Sterimol/B3: 4.15382
Sterimol/B4: 10.1035	Sterimol/L: 14.5906

Surface and Volume Properties
Accessible surface: 566.388	Positive charged surface: 371.108	Negative charged surface: 189.437	Volume: 316.125
Hydrophobic surface: 523.372	Hydrophilic surface: 43.016

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01730079
IBS-ZINC00108642