MMsINC Database Search


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MMsINC code: MMs00171795

Type: Tautomer
Formula: C₁₇H₂₀N₄

SMILES:

n1c2c(n(C)c1NCc1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C17H20N4/c1-20(2)14-10-8-13(9-11-14)12-18-17-19-15-6-4-5-7-16(15)21(17)3/h4-11H,12H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5282 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -3.7921	SlogP: 3.877	Reactive groups: 0

Topological Properties
Globularity: 0.0540805	Sterimol/B1: 2.06582	Sterimol/B2: 3.62181	Sterimol/B3: 3.62406
Sterimol/B4: 6.66916	Sterimol/L: 17.9105

Surface and Volume Properties
Accessible surface: 563.329	Positive charged surface: 415.909	Negative charged surface: 147.42	Volume: 293.5
Hydrophobic surface: 519.988	Hydrophilic surface: 43.341

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

MMs00171794
ASINEX-ZINC00804342